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PUBCHEM-ZINC03749184

 MMsINC code: MMs03069593
Type: Neutral
Formula: C11H12N2O2S
SMILES:   S1C=C(n2cc(nc12)C(O)=O)C1CCCC1
InChI:   InChI=1/C11H12N2O2S/c14-10(15)8-5-13-9(6-16-11(13)12-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=57.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.85912  SlogP: 2.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131637  Sterimol/B1: 3.35491  Sterimol/B2: 3.49155  Sterimol/B3: 3.7841
  Sterimol/B4: 5.92142  Sterimol/L: 11.8061 
 
 Surface and Volume Properties
  Accessible surface: 421.229  Positive charged surface: 234.131  Negative charged surface: 187.098  Volume: 211.5
  Hydrophobic surface: 277.882  Hydrophilic surface: 143.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03069594
PUBCHEM-ZINC03749184