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ASINEX-ZINC04313582

 MMsINC code: MMs00324696
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccccc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H11ClN2O4S/c14-13-7-2-1-4-10(13)9-15-21(19,20)12-6-3-5-11(8-12)16(17)18/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3189 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: 0.138436  Sterimol/B1: 4.12049  Sterimol/B2: 4.16689  Sterimol/B3: 4.37089
  Sterimol/B4: 4.89907  Sterimol/L: 14.4571 
 
 Surface and Volume Properties
  Accessible surface: 509.722  Positive charged surface: 191.572  Negative charged surface: 318.149  Volume: 263
  Hydrophobic surface: 345.13  Hydrophilic surface: 164.592
 
 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.