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PUBCHEM-ZINC06379235

 MMsINC code: MMs03692488
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc(N(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C14H13ClN2O4S/c1-16(13-8-6-12(15)7-9-13)22(20,21)10-11-4-2-3-5-14(11)17(18)19/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.59086  SlogP: 3.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346071  Sterimol/B1: 2.11964  Sterimol/B2: 2.90746  Sterimol/B3: 3.48932
  Sterimol/B4: 7.28595  Sterimol/L: 15.3124 
 
 Surface and Volume Properties
  Accessible surface: 509.035  Positive charged surface: 221.356  Negative charged surface: 287.679  Volume: 280
  Hydrophobic surface: 411.195  Hydrophilic surface: 97.84
 
 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.