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ASINEX-ZINC00360360

 MMsINC code: MMs00124125
Type: Neutral
Formula: C10H11ClN4S
SMILES:   Clc1ccc(cc1)CNc1[nH]nc(SC)n1
InChI:   InChI=1/C10H11ClN4S/c1-16-10-13-9(14-15-10)12-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=26.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.745 g/mol  logS: -4.50691  SlogP: 3.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436938  Sterimol/B1: 3.4456  Sterimol/B2: 3.47842  Sterimol/B3: 3.61693
  Sterimol/B4: 3.61991  Sterimol/L: 17.4018 
 
 Surface and Volume Properties
  Accessible surface: 476.438  Positive charged surface: 237.977  Negative charged surface: 238.461  Volume: 225.375
  Hydrophobic surface: 320.74  Hydrophilic surface: 155.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.