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MAYBRIDGE-ZINC00138819

 MMsINC code: MMs02138949
Type: Neutral
Formula: C12H7Cl2NO4S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C12H7Cl2NO4S/c13-8-1-4-10(5-2-8)20(18,19)12-6-3-9(14)7-11(12)15(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.163 g/mol  logS: -5.60824  SlogP: 3.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182227  Sterimol/B1: 3.67808  Sterimol/B2: 4.17999  Sterimol/B3: 4.48946
  Sterimol/B4: 4.75717  Sterimol/L: 14.1555 
 
 Surface and Volume Properties
  Accessible surface: 468.612  Positive charged surface: 131.079  Negative charged surface: 337.533  Volume: 246.75
  Hydrophobic surface: 365.722  Hydrophilic surface: 102.89
 
 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.