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NCID-ZINC05125018

 MMsINC code: MMs02444136
Type: Neutral
Formula: C13H11ClN2O5S
SMILES:   Clc1cc(NS(=O)(=O)c2ccccc2)c(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H11ClN2O5S/c1-21-13-8-12(16(17)18)10(14)7-11(13)15-22(19,20)9-5-3-2-4-6-9/h2-8,15H,1H3

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Potential Energy
Epot(MMFF94)=78.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.759 g/mol  logS: -4.62162  SlogP: 3.0576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286463  Sterimol/B1: 2.55998  Sterimol/B2: 3.55138  Sterimol/B3: 5.39158
  Sterimol/B4: 8.40617  Sterimol/L: 12.1372 
 
 Surface and Volume Properties
  Accessible surface: 508.1  Positive charged surface: 229.335  Negative charged surface: 278.764  Volume: 269.25
  Hydrophobic surface: 352.265  Hydrophilic surface: 155.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.