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CHEMDIV-ZINC06799950

 MMsINC code: MMs01028439
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S1N(C(C(=O)NC2CCCc3c2cccc3)C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H20N2O2S/c1-13(22-20(24)16-10-4-5-12-18(16)25-22)19(23)21-17-11-6-8-14-7-2-3-9-15(14)17/h2-5,7,9-10,12-13,17H,6,8,11H2,1H3,(H,21,23)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -5.87572  SlogP: 3.82727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813051  Sterimol/B1: 2.16001  Sterimol/B2: 3.25773  Sterimol/B3: 6.20101
  Sterimol/B4: 6.65362  Sterimol/L: 16.6264 
 
 Surface and Volume Properties
  Accessible surface: 581.918  Positive charged surface: 339.387  Negative charged surface: 242.531  Volume: 333.375
  Hydrophobic surface: 520.148  Hydrophilic surface: 61.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.