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IBS-ZINC05099395

 MMsINC code: MMs01922433
Type: Neutral
Formula: C15H8Cl2N4S
SMILES:   Clc1ccccc1C=1Sc2n(N=1)c(nn2)-c1cc(Cl)ccc1
InChI:   InChI=1/C15H8Cl2N4S/c16-10-5-3-4-9(8-10)13-18-19-15-21(13)20-14(22-15)11-6-1-2-7-12(11)17/h1-8H

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Potential Energy
Epot(MMFF94)=93.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.229 g/mol  logS: -7.5698  SlogP: 4.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371489  Sterimol/B1: 2.32679  Sterimol/B2: 2.65932  Sterimol/B3: 5.27325
  Sterimol/B4: 5.7228  Sterimol/L: 15.3725 
 
 Surface and Volume Properties
  Accessible surface: 512.169  Positive charged surface: 193.363  Negative charged surface: 318.805  Volume: 285.375
  Hydrophobic surface: 436.894  Hydrophilic surface: 75.275
 
 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.