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ENAMINE-ZINC06560094

 MMsINC code: MMs01674198
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C)ccc1
InChI:   InChI=1/C14H13ClN2O4S/c1-16(10-11-5-7-13(8-6-11)17(18)19)22(20,21)14-4-2-3-12(15)9-14/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.59086  SlogP: 3.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660185  Sterimol/B1: 1.969  Sterimol/B2: 3.51495  Sterimol/B3: 4.04093
  Sterimol/B4: 6.21359  Sterimol/L: 16.873 
 
 Surface and Volume Properties
  Accessible surface: 529.758  Positive charged surface: 224.152  Negative charged surface: 305.606  Volume: 282.625
  Hydrophobic surface: 396.374  Hydrophilic surface: 133.384
 
 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.