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IBS-ZINC00531205

 MMsINC code: MMs01747827
Type: Neutral
Formula: C15H13ClN4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2ccccc2)n1N
InChI:   InChI=1/C15H13ClN4S/c16-13-8-4-7-12(9-13)14-18-19-15(20(14)17)21-10-11-5-2-1-3-6-11/h1-9H,10,17H2

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Potential Energy
Epot(MMFF94)=70.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.816 g/mol  logS: -6.7743  SlogP: 3.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359027  Sterimol/B1: 3.50333  Sterimol/B2: 3.74335  Sterimol/B3: 4.31985
  Sterimol/B4: 4.3212  Sterimol/L: 18.1891 
 
 Surface and Volume Properties
  Accessible surface: 552.649  Positive charged surface: 256.151  Negative charged surface: 296.498  Volume: 285.5
  Hydrophobic surface: 427.178  Hydrophilic surface: 125.471
 
 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.