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


CHEMDIV-ZINC06739157

 MMsINC code: MMs01007537
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)N(C)C1CCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c1-23(16-5-3-2-4-6-16)19(24)11-14-7-9-15(10-8-14)21-20-22-17-12-28(25,26)13-18(17)27-20/h7-10,16-18H,2-6,11-13H2,1H3,(H,21,22)/t17-,18-/m0/s1

Download   format file 
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)=82.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -4.71118  SlogP: 2.70047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480825  Sterimol/B1: 2.15573  Sterimol/B2: 3.62669  Sterimol/B3: 5.23666
  Sterimol/B4: 6.02761  Sterimol/L: 21.3356 
 
 Surface and Volume Properties
  Accessible surface: 683.186  Positive charged surface: 447.631  Negative charged surface: 235.555  Volume: 383.375
  Hydrophobic surface: 513.538  Hydrophilic surface: 169.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.