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MAYBRIDGE-ZINC01038889

 MMsINC code: MMs02152967
Type: Neutral
Formula: C12H6Cl3NO4S
SMILES:   Clc1cc(Cl)c(Cl)cc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H6Cl3NO4S/c13-9-5-11(15)12(6-10(9)14)21(19,20)8-3-1-7(2-4-8)16(17)18/h1-6H

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Potential Energy
Epot(MMFF94)=79.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.608 g/mol  logS: -6.34253  SlogP: 4.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147732  Sterimol/B1: 3.3677  Sterimol/B2: 4.30118  Sterimol/B3: 4.49511
  Sterimol/B4: 4.92339  Sterimol/L: 14.2231 
 
 Surface and Volume Properties
  Accessible surface: 494.546  Positive charged surface: 115.116  Negative charged surface: 379.43  Volume: 262.75
  Hydrophobic surface: 356.209  Hydrophilic surface: 138.337
 
 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.