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ASINEX-ZINC03199651

 MMsINC code: MMs00288003
Type: Neutral
Formula: C7H5NO2S
SMILES:   S1(=O)NC(=O)c2c1cccc2
InChI:   InChI=1/C7H5NO2S/c9-7-5-3-1-2-4-6(5)11(10)8-7/h1-4H,(H,8,9)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.188 g/mol  logS: -2.08194  SlogP: 0.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202104  Sterimol/B1: 2.47369  Sterimol/B2: 2.68404  Sterimol/B3: 3.1428
  Sterimol/B4: 4.72497  Sterimol/L: 9.58432 
 
 Surface and Volume Properties
  Accessible surface: 315.35  Positive charged surface: 167.678  Negative charged surface: 147.672  Volume: 135
  Hydrophobic surface: 166.915  Hydrophilic surface: 148.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.