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SPECS-ZINC04660234

 MMsINC code: MMs03941983
Type: Neutral
Formula: C15H14ClN3S
SMILES:   Clc1ccc(cc1)\C=N/N=C(/SCc1ccccc1)\N
InChI:   InChI=1/C15H14ClN3S/c16-14-8-6-12(7-9-14)10-18-19-15(17)20-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,19)/b18-10-

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Potential Energy
Epot(MMFF94)=89.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.817 g/mol  logS: -5.52104  SlogP: 4.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373233  Sterimol/B1: 3.5271  Sterimol/B2: 3.60403  Sterimol/B3: 3.74171
  Sterimol/B4: 4.78898  Sterimol/L: 18.5016 
 
 Surface and Volume Properties
  Accessible surface: 553.432  Positive charged surface: 278.062  Negative charged surface: 275.37  Volume: 281.125
  Hydrophobic surface: 430.063  Hydrophilic surface: 123.369
 
 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.