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IBS-ZINC02251091

MMsINC code: MMs01815383

Type: Neutral
Formula: C17H13ClN4OS
SMILES:   Clc1ccc(N2CN3C(S\C(=C/c4cccnc4)\C3=O)=NC2)cc1
InChI:   InChI=1/C17H13ClN4OS/c18-13-3-5-14(6-4-13)21-10-20-17-22(11-21)16(23)15(24-17)8-12-2-1-7-19-9-12/h1-9H,10-11H2/b15-8-

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Potential Energy
Epot(MMFF94)=95.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.837 g/mol  logS: -3.83718  SlogP: 3.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168698  Sterimol/B1: 2.39715  Sterimol/B2: 3.38352  Sterimol/B3: 3.81219
  Sterimol/B4: 4.23934  Sterimol/L: 19.5851 
 
 Surface and Volume Properties
  Accessible surface: 564.597  Positive charged surface: 292.203  Negative charged surface: 272.395  Volume: 308.625
  Hydrophobic surface: 432.781  Hydrophilic surface: 131.816
 
 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.