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IBS-ZINC04323552

 MMsINC code: MMs01884669
Type: Neutral
Formula: C15H8Cl2N4S
SMILES:   Clc1ccc(cc1)C=1Sc2n(N=1)c(nn2)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H8Cl2N4S/c16-11-5-1-9(2-6-11)13-18-19-15-21(13)20-14(22-15)10-3-7-12(17)8-4-10/h1-8H

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Potential Energy
Epot(MMFF94)=89.5238 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: 0.00318084  Sterimol/B1: 2.12676  Sterimol/B2: 2.63759  Sterimol/B3: 4.82485
  Sterimol/B4: 5.77824  Sterimol/L: 16.4181 
 
 Surface and Volume Properties
  Accessible surface: 540.251  Positive charged surface: 181.592  Negative charged surface: 358.658  Volume: 286.875
  Hydrophobic surface: 462.698  Hydrophilic surface: 77.553
 
 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.