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PUBCHEM-ZINC06424924

 MMsINC code: MMs03724542
Type: Neutral
Formula: C20H24N2O2S
SMILES:   S(C=1N(CC2CC=CC2)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H24N2O2S/c1-4-17-18(23)21-20(24)22(12-15-7-5-6-8-15)19(17)25-16-10-13(2)9-14(3)11-16/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -5.4524  SlogP: 4.53514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260176  Sterimol/B1: 2.85103  Sterimol/B2: 2.91093  Sterimol/B3: 6.18058
  Sterimol/B4: 9.16116  Sterimol/L: 14.0245 
 
 Surface and Volume Properties
  Accessible surface: 592.889  Positive charged surface: 367.088  Negative charged surface: 225.8  Volume: 350
  Hydrophobic surface: 420.648  Hydrophilic surface: 172.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.