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PUBCHEM-ZINC06424981

 MMsINC code: MMs03724581
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(C=1N(COCCc2ccccc2)C(=O)NC(=O)C=1CC)c1ccccc1
InChI:   InChI=1/C21H22N2O3S/c1-2-18-19(24)22-21(25)23(20(18)27-17-11-7-4-8-12-17)15-26-14-13-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.68724  SlogP: 4.16887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247008  Sterimol/B1: 2.54004  Sterimol/B2: 2.82434  Sterimol/B3: 7.52027
  Sterimol/B4: 9.00084  Sterimol/L: 14.8969 
 
 Surface and Volume Properties
  Accessible surface: 638.621  Positive charged surface: 366.467  Negative charged surface: 272.154  Volume: 365.375
  Hydrophobic surface: 482.785  Hydrophilic surface: 155.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.