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ASINEX-ZINC00284284

 MMsINC code: MMs00108291
Type: Neutral
Formula: C15H9ClN4S
SMILES:   Clc1ccc(cc1)-c1n2N=C(Sc2nn1)c1ccccc1
InChI:   InChI=1/C15H9ClN4S/c16-12-8-6-10(7-9-12)13-17-18-15-20(13)19-14(21-15)11-4-2-1-3-5-11/h1-9H

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Potential Energy
Epot(MMFF94)=89.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.784 g/mol  logS: -6.83551  SlogP: 3.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00338053  Sterimol/B1: 2.26179  Sterimol/B2: 2.51803  Sterimol/B3: 3.85248
  Sterimol/B4: 6.70556  Sterimol/L: 15.481 
 
 Surface and Volume Properties
  Accessible surface: 512.698  Positive charged surface: 200.483  Negative charged surface: 312.214  Volume: 271.5
  Hydrophobic surface: 437.454  Hydrophilic surface: 75.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.