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COMGENEX-ZINC04875984

 MMsINC code: MMs01165343
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8987 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: 0.119776  Sterimol/B1: 2.92891  Sterimol/B2: 3.77897  Sterimol/B3: 6.14493
  Sterimol/B4: 6.27459  Sterimol/L: 16.3844 
 
 Surface and Volume Properties
  Accessible surface: 595.274  Positive charged surface: 344.538  Negative charged surface: 250.736  Volume: 344.5
  Hydrophobic surface: 495.342  Hydrophilic surface: 99.932
 
 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.