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PUBCHEM-ZINC05515241

 MMsINC code: MMs03294482
Type: Neutral
Formula: C12H13NO2S
SMILES:   S1CC(NC1\C=C\c1ccccc1)C(O)=O
InChI:   InChI=1/C12H13NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-7,10-11,13H,8H2,(H,14,15)/b7-6+/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -2.64849  SlogP: 1.8155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054002  Sterimol/B1: 3.25465  Sterimol/B2: 3.28949  Sterimol/B3: 4.27982
  Sterimol/B4: 4.50259  Sterimol/L: 15.0443 
 
 Surface and Volume Properties
  Accessible surface: 460.064  Positive charged surface: 249.023  Negative charged surface: 211.041  Volume: 221.25
  Hydrophobic surface: 300.872  Hydrophilic surface: 159.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03294483
PUBCHEM-ZINC05515241