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COMGENEX-ZINC04875993

 MMsINC code: MMs01165346
Type: Neutral
Formula: C20H22N2O2S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H22N2O2S/c1-14(16-9-5-3-6-10-16)21-19(24)18-13-25-20(22(18)15(2)23)17-11-7-4-8-12-17/h3-12,14,18,20H,13H2,1-2H3,(H,21,24)/t14-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.72151  SlogP: 3.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973537  Sterimol/B1: 2.20789  Sterimol/B2: 3.19744  Sterimol/B3: 5.99881
  Sterimol/B4: 6.4015  Sterimol/L: 17.7007 
 
 Surface and Volume Properties
  Accessible surface: 606.98  Positive charged surface: 346.194  Negative charged surface: 260.786  Volume: 346.375
  Hydrophobic surface: 509.402  Hydrophilic surface: 97.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.