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PUBCHEM-ZINC04670104

 MMsINC code: MMs03150870
Type: Neutral
Formula: C7H9NO2S
SMILES:   s1cccc1CNCC(O)=O
InChI:   InChI=1/C7H9NO2S/c9-7(10)5-8-4-6-2-1-3-11-6/h1-3,8H,4-5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -0.92789  SlogP: 1.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882816  Sterimol/B1: 2.90591  Sterimol/B2: 2.99851  Sterimol/B3: 3.79351
  Sterimol/B4: 4.29661  Sterimol/L: 12.5988 
 
 Surface and Volume Properties
  Accessible surface: 368.825  Positive charged surface: 203.625  Negative charged surface: 165.199  Volume: 155.25
  Hydrophobic surface: 242.402  Hydrophilic surface: 126.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.