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ASINEX-ZINC02863342

 MMsINC code: MMs00279661
Type: Neutral
Formula: C16H12ClN5O2S
SMILES:   Clc1cc(NC(=O)c2sc3nc(N)c(cc3c2N)C#N)c(OC)cc1
InChI:   InChI=1/C16H12ClN5O2S/c1-24-11-3-2-8(17)5-10(11)21-15(23)13-12(19)9-4-7(6-18)14(20)22-16(9)25-13/h2-5H,19H2,1H3,(H2,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=86.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.824 g/mol  logS: -5.4032  SlogP: 3.24668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121371  Sterimol/B1: 2.34502  Sterimol/B2: 2.49578  Sterimol/B3: 3.44818
  Sterimol/B4: 8.53035  Sterimol/L: 17.8849 
 
 Surface and Volume Properties
  Accessible surface: 587.306  Positive charged surface: 313.868  Negative charged surface: 267.76  Volume: 312.5
  Hydrophobic surface: 342.985  Hydrophilic surface: 244.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.