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PUBCHEM-ZINC00562591

 MMsINC code: MMs02704006
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1cc(\C=N\NC(=O)c2sccc2)c(OCC)cc1
InChI:   InChI=1/C14H13ClN2O2S/c1-2-19-12-6-5-11(15)8-10(12)9-16-17-14(18)13-4-3-7-20-13/h3-9H,2H2,1H3,(H,17,18)/b16-9+

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Potential Energy
Epot(MMFF94)=76.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.4567  SlogP: 3.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00671593  Sterimol/B1: 2.37807  Sterimol/B2: 2.37855  Sterimol/B3: 2.50068
  Sterimol/B4: 8.74263  Sterimol/L: 16.1812 
 
 Surface and Volume Properties
  Accessible surface: 535.201  Positive charged surface: 270.221  Negative charged surface: 264.98  Volume: 275.25
  Hydrophobic surface: 451.495  Hydrophilic surface: 83.706
 
 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.