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ENAMINE-ZINC03103668

 MMsINC code: MMs01290379
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c(cc2)C)cc1
InChI:   InChI=1/C13H11ClN2O4S/c1-9-2-5-11(8-13(9)16(17)18)15-21(19,20)12-6-3-10(14)4-7-12/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.73171  SlogP: 3.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223629  Sterimol/B1: 3.04055  Sterimol/B2: 4.79602  Sterimol/B3: 5.35314
  Sterimol/B4: 5.68303  Sterimol/L: 12.654 
 
 Surface and Volume Properties
  Accessible surface: 500.902  Positive charged surface: 193.986  Negative charged surface: 306.915  Volume: 263.75
  Hydrophobic surface: 346.771  Hydrophilic surface: 154.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.