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ALFAAESAR-ZINC00157279

 MMsINC code: MMs00020321
Type: Neutral
Formula: C12H8ClNO2S
SMILES:   Clc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H8ClNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.72 g/mol  logS: -5.75466  SlogP: 4.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994306  Sterimol/B1: 3.35628  Sterimol/B2: 3.50563  Sterimol/B3: 3.79196
  Sterimol/B4: 5.43886  Sterimol/L: 14.5662 
 
 Surface and Volume Properties
  Accessible surface: 451.974  Positive charged surface: 156.308  Negative charged surface: 295.666  Volume: 223.5
  Hydrophobic surface: 334.525  Hydrophilic surface: 117.449
 
 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.