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MAYBRIDGE-ZINC02151338

 MMsINC code: MMs02158772
Type: Neutral
Formula: C11H8ClN3S
SMILES:   Clc1ccc(cc1)-c1nc(SCC#C)[nH]n1
InChI:   InChI=1/C11H8ClN3S/c1-2-7-16-11-13-10(14-15-11)8-3-5-9(12)6-4-8/h1,3-6H,7H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=32.9577 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: 0.00544269  Sterimol/B1: 2.37495  Sterimol/B2: 2.37504  Sterimol/B3: 3.05386
  Sterimol/B4: 6.16573  Sterimol/L: 16.1738 
 
 Surface and Volume Properties
  Accessible surface: 473.629  Positive charged surface: 193.48  Negative charged surface: 280.148  Volume: 221.625
  Hydrophobic surface: 329.635  Hydrophilic surface: 143.994
 
 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.