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ASINEX-ZINC00374376

 MMsINC code: MMs00126017
Type: Neutral
Formula: C10H7NO2S
SMILES:   s1cccc1-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7NO2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.237 g/mol  logS: -4.22404  SlogP: 3.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.3688e-07  Sterimol/B1: 2.18394  Sterimol/B2: 2.18606  Sterimol/B3: 3.08641
  Sterimol/B4: 4.40891  Sterimol/L: 13.1107 
 
 Surface and Volume Properties
  Accessible surface: 379.352  Positive charged surface: 132.549  Negative charged surface: 246.804  Volume: 180.75
  Hydrophobic surface: 297.344  Hydrophilic surface: 82.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.