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KEYORGANICS-ZINC04105265

 MMsINC code: MMs02123076
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1cc(ccc1)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11ClN2O4S/c14-11-5-3-4-10(8-11)9-15-21(19,20)13-7-2-1-6-12(13)16(17)18/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8124 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: 0.11358  Sterimol/B1: 2.24372  Sterimol/B2: 4.10888  Sterimol/B3: 4.93311
  Sterimol/B4: 5.73544  Sterimol/L: 14.5525 
 
 Surface and Volume Properties
  Accessible surface: 502.453  Positive charged surface: 193.99  Negative charged surface: 308.464  Volume: 263.25
  Hydrophobic surface: 372.421  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.