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PUBCHEM-ZINC06252244

 MMsINC code: MMs03639619
Type: Neutral
Formula: C15H13ClFN3S
SMILES:   Clc1cccc(F)c1\C=N\N=C(/SCc1ccccc1)\N
InChI:   InChI=1/C15H13ClFN3S/c16-13-7-4-8-14(17)12(13)9-19-20-15(18)21-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,18,20)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.807 g/mol  logS: -5.81602  SlogP: 4.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360615  Sterimol/B1: 3.61748  Sterimol/B2: 3.61788  Sterimol/B3: 3.75514
  Sterimol/B4: 5.76708  Sterimol/L: 18.2537 
 
 Surface and Volume Properties
  Accessible surface: 550.6  Positive charged surface: 284.365  Negative charged surface: 266.235  Volume: 286
  Hydrophobic surface: 434.891  Hydrophilic surface: 115.709
 
 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.