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COMBIBLOCK-ZINC02510760

 MMsINC code: MMs01120285
Type: Neutral
Formula: C6H7NO2S
SMILES:   s1cc(nc1)C(OCC)=O
InChI:   InChI=1/C6H7NO2S/c1-2-9-6(8)5-3-10-4-7-5/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.193 g/mol  logS: -1.11637  SlogP: 1.3198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259821  Sterimol/B1: 2.37511  Sterimol/B2: 2.37622  Sterimol/B3: 3.16439
  Sterimol/B4: 4.36096  Sterimol/L: 11.9532 
 
 Surface and Volume Properties
  Accessible surface: 338.823  Positive charged surface: 200.016  Negative charged surface: 138.808  Volume: 138.375
  Hydrophobic surface: 227.656  Hydrophilic surface: 111.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.