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APOLLO-ZINC04276800

 MMsINC code: MMs00057405
Type: Neutral
Formula: C10H13ClN2O4S
SMILES:   ClCCCCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H13ClN2O4S/c11-7-1-2-8-18(16,17)12-9-3-5-10(6-4-9)13(14)15/h3-6,12H,1-2,7-8H2

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Potential Energy
Epot(MMFF94)=34.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.743 g/mol  logS: -3.18191  SlogP: 2.3555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108873  Sterimol/B1: 2.40481  Sterimol/B2: 4.77075  Sterimol/B3: 4.87822
  Sterimol/B4: 4.89343  Sterimol/L: 14.6655 
 
 Surface and Volume Properties
  Accessible surface: 493.193  Positive charged surface: 221.685  Negative charged surface: 271.508  Volume: 239.625
  Hydrophobic surface: 254.104  Hydrophilic surface: 239.089
 
 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.