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ENAMINE-ZINC00442446

 MMsINC code: MMs01230595
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1ccccc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11ClN2O4S/c14-11-6-2-1-5-10(11)9-15-21(19,20)13-8-4-3-7-12(13)16(17)18/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8859 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: 0.110009  Sterimol/B1: 3.13245  Sterimol/B2: 3.40932  Sterimol/B3: 4.90115
  Sterimol/B4: 5.63075  Sterimol/L: 14.1319 
 
 Surface and Volume Properties
  Accessible surface: 481.561  Positive charged surface: 199.034  Negative charged surface: 282.527  Volume: 263.625
  Hydrophobic surface: 360.497  Hydrophilic surface: 121.064
 
 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.