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PUBCHEM-ZINC00481674

 MMsINC code: MMs02690352
Type: Neutral
Formula: C15H12ClFN4S
SMILES:   Clc1ccc(cc1)CSc1nnc(n1N)-c1ccc(F)cc1
InChI:   InChI=1/C15H12ClFN4S/c16-12-5-1-10(2-6-12)9-22-15-20-19-14(21(15)18)11-3-7-13(17)8-4-11/h1-8H,9,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.806 g/mol  logS: -7.06928  SlogP: 4.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354092  Sterimol/B1: 2.54332  Sterimol/B2: 3.3055  Sterimol/B3: 4.35555
  Sterimol/B4: 4.69959  Sterimol/L: 19.6643 
 
 Surface and Volume Properties
  Accessible surface: 557.447  Positive charged surface: 246.404  Negative charged surface: 311.043  Volume: 286
  Hydrophobic surface: 430.208  Hydrophilic surface: 127.239
 
 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.