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PUBCHEM-ZINC04703605

 MMsINC code: MMs03160991
Type: Neutral
Formula: C13H12ClN3O3S
SMILES:   Clc1cc([N+](=O)[O-])c(NCCNC(=O)c2sccc2)cc1
InChI:   InChI=1/C13H12ClN3O3S/c14-9-3-4-10(11(8-9)17(19)20)15-5-6-16-13(18)12-2-1-7-21-12/h1-4,7-8,15H,5-6H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=70.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.776 g/mol  logS: -4.453  SlogP: 3.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00683574  Sterimol/B1: 2.50455  Sterimol/B2: 2.51391  Sterimol/B3: 4.36576
  Sterimol/B4: 4.89513  Sterimol/L: 18.0989 
 
 Surface and Volume Properties
  Accessible surface: 544.46  Positive charged surface: 220.974  Negative charged surface: 323.485  Volume: 271.875
  Hydrophobic surface: 411.749  Hydrophilic surface: 132.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.