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MAYBRIDGE-ZINC01042897

 MMsINC code: MMs02154843
Type: Neutral
Formula: C14H11Cl2NO4S
SMILES:   Clc1cc([N+](=O)[O-])ccc1CS(=O)(=O)Cc1ccc(Cl)cc1
InChI:   InChI=1/C14H11Cl2NO4S/c15-12-4-1-10(2-5-12)8-22(20,21)9-11-3-6-13(17(18)19)7-14(11)16/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.217 g/mol  logS: -5.49632  SlogP: 4.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787002  Sterimol/B1: 3.57155  Sterimol/B2: 3.59981  Sterimol/B3: 4.15648
  Sterimol/B4: 4.85719  Sterimol/L: 17.213 
 
 Surface and Volume Properties
  Accessible surface: 538.848  Positive charged surface: 198.467  Negative charged surface: 340.381  Volume: 284.875
  Hydrophobic surface: 418.379  Hydrophilic surface: 120.469
 
 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.