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PUBCHEM-ZINC00586604

 MMsINC code: MMs02710925
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(C=1N(COCc2ccccc2)C(=O)NC(=O)C=1C(C)C)c1ccccc1
InChI:   InChI=1/C21H22N2O3S/c1-15(2)18-19(24)22-21(25)23(14-26-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.14099  SlogP: 4.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157856  Sterimol/B1: 2.24499  Sterimol/B2: 2.35843  Sterimol/B3: 6.6496
  Sterimol/B4: 9.84715  Sterimol/L: 15.0188 
 
 Surface and Volume Properties
  Accessible surface: 624.207  Positive charged surface: 354.895  Negative charged surface: 269.312  Volume: 362.875
  Hydrophobic surface: 462.403  Hydrophilic surface: 161.804
 
 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.