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IBS-ZINC02386699

 MMsINC code: MMs01848543
Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2cc(Cl)ccc2)n1N
InChI:   InChI=1/C15H12Cl2N4S/c16-12-5-1-3-10(7-12)9-22-15-20-19-14(21(15)18)11-4-2-6-13(17)8-11/h1-8H,9,18H2

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Potential Energy
Epot(MMFF94)=70.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.261 g/mol  logS: -7.50859  SlogP: 4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386287  Sterimol/B1: 2.41986  Sterimol/B2: 3.66407  Sterimol/B3: 4.96511
  Sterimol/B4: 5.60733  Sterimol/L: 18.1916 
 
 Surface and Volume Properties
  Accessible surface: 580.11  Positive charged surface: 236.77  Negative charged surface: 343.34  Volume: 298.75
  Hydrophobic surface: 452.61  Hydrophilic surface: 127.5
 
 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.