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NCID-ZINC04742615

 MMsINC code: MMs02399159
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1c(C)c(NS(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11ClN2O4S/c1-9-11(7-8-12(13(9)14)16(17)18)15-21(19,20)10-5-3-2-4-6-10/h2-8,15H,1H3

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Potential Energy
Epot(MMFF94)=71.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.73171  SlogP: 3.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271187  Sterimol/B1: 2.23386  Sterimol/B2: 3.0816  Sterimol/B3: 5.7749
  Sterimol/B4: 7.07238  Sterimol/L: 12.3961 
 
 Surface and Volume Properties
  Accessible surface: 479.805  Positive charged surface: 189.26  Negative charged surface: 290.545  Volume: 262.375
  Hydrophobic surface: 334.469  Hydrophilic surface: 145.336
 
 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.