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PUBCHEM-ZINC02385461

 MMsINC code: MMs02886470
Type: Neutral
Formula: C11H8ClN3S
SMILES:   Clc1cc(ccc1)-c1nc(SCC#C)[nH]n1
InChI:   InChI=1/C11H8ClN3S/c1-2-6-16-11-13-10(14-15-11)8-4-3-5-9(12)7-8/h1,3-5,7H,6H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=30.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.725 g/mol  logS: -5.94512  SlogP: 2.85041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00555708  Sterimol/B1: 2.37458  Sterimol/B2: 2.37541  Sterimol/B3: 4.30761
  Sterimol/B4: 6.14593  Sterimol/L: 15.1037 
 
 Surface and Volume Properties
  Accessible surface: 475.117  Positive charged surface: 194.526  Negative charged surface: 280.59  Volume: 224.375
  Hydrophobic surface: 331.124  Hydrophilic surface: 143.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.