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CHEMBRIDGE-ZINC00182429

MMsINC code: MMs00593598

Type: Neutral
Formula: C12H13NO3S
SMILES:   S1CCC(NC(=O)COc2ccccc2)C1=O
InChI:   InChI=1/C12H13NO3S/c14-11(13-10-6-7-17-12(10)15)8-16-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -3.33763  SlogP: 1.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310544  Sterimol/B1: 3.19901  Sterimol/B2: 3.42423  Sterimol/B3: 3.65439
  Sterimol/B4: 4.27485  Sterimol/L: 15.7884 
 
 Surface and Volume Properties
  Accessible surface: 479.116  Positive charged surface: 272.141  Negative charged surface: 206.975  Volume: 228.75
  Hydrophobic surface: 335.667  Hydrophilic surface: 143.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.