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


CHEMDIV-ZINC06783196

 MMsINC code: MMs01022768
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C23H23N3O3S/c1-15-7-5-11-19(24-15)25-22(27)20-16-8-3-4-9-17(16)23(28)26(12-13-29-2)21(20)18-10-6-14-30-18/h3-11,14,20-21H,12-13H2,1-2H3,(H,24,25,27)/t20-,21+/m1/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)=94.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.5636  SlogP: 4.11282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160714  Sterimol/B1: 2.08508  Sterimol/B2: 4.45493  Sterimol/B3: 5.17118
  Sterimol/B4: 9.69444  Sterimol/L: 15.6659 
 
 Surface and Volume Properties
  Accessible surface: 657.915  Positive charged surface: 438.606  Negative charged surface: 219.309  Volume: 398.375
  Hydrophobic surface: 598.159  Hydrophilic surface: 59.756
 
 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.