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ENAMINE-ZINC00168565

 MMsINC code: MMs01226055
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccc(cc1)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11ClN2O4S/c14-11-7-5-10(6-8-11)9-15-21(19,20)13-4-2-1-3-12(13)16(17)18/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.51528  SlogP: 2.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112785  Sterimol/B1: 2.2393  Sterimol/B2: 4.0769  Sterimol/B3: 4.98924
  Sterimol/B4: 5.74861  Sterimol/L: 15.2367 
 
 Surface and Volume Properties
  Accessible surface: 500.559  Positive charged surface: 193.943  Negative charged surface: 306.616  Volume: 263
  Hydrophobic surface: 370.527  Hydrophilic surface: 130.032
 
 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.