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PUBCHEM-ZINC03763976

 MMsINC code: MMs03074246
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1cc(c2c1cccc2)C(N1CC(CCC1)C(O)=O)c1ncccc1
InChI:   InChI=1/C20H20N2O2S/c23-20(24)14-6-5-11-22(12-14)19(17-8-3-4-10-21-17)16-13-25-18-9-2-1-7-15(16)18/h1-4,7-10,13-14,19H,5-6,11-12H2,(H,23,24)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -3.72414  SlogP: 4.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119871  Sterimol/B1: 2.3333  Sterimol/B2: 4.69877  Sterimol/B3: 5.67091
  Sterimol/B4: 6.91463  Sterimol/L: 15.8042 
 
 Surface and Volume Properties
  Accessible surface: 578.859  Positive charged surface: 340.437  Negative charged surface: 234.018  Volume: 332.625
  Hydrophobic surface: 485.724  Hydrophilic surface: 93.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.