logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC03635127

 MMsINC code: MMs00912570
Type: Neutral
Formula: C29H27N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C(=O)N)c1c
cc(cc1)C
InChI:   InChI=1/C29H27N3O4S/c1-20-10-16-24(17-11-20)37(35,36)32(22-14-12-21(13-15-22)29(30)34)19-23(33)18-31-27-8-4-2-6-25(27)26-7-3-5-9-28(26)31/h2-17,23,33H,18-19H2,1H3,(H2,30,34)/t23-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=111.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.618 g/mol  logS: -7.47073  SlogP: 4.72462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094064  Sterimol/B1: 2.75083  Sterimol/B2: 2.83089  Sterimol/B3: 5.35065
  Sterimol/B4: 12.0495  Sterimol/L: 17.9642 
 
 Surface and Volume Properties
  Accessible surface: 786.64  Positive charged surface: 426.762  Negative charged surface: 348.252  Volume: 478.25
  Hydrophobic surface: 628.916  Hydrophilic surface: 157.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.