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ENAMINE-ZINC03438855

 MMsINC code: MMs01442675
Type: Neutral
Formula: C15H12ClFN4S
SMILES:   Clc1ccccc1CSc1nnc(n1N)-c1ccccc1F
InChI:   InChI=1/C15H12ClFN4S/c16-12-7-3-1-5-10(12)9-22-15-20-19-14(21(15)18)11-6-2-4-8-13(11)17/h1-8H,9,18H2

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Potential Energy
Epot(MMFF94)=65.6038 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: 0.0357801  Sterimol/B1: 2.54719  Sterimol/B2: 2.55139  Sterimol/B3: 4.06297
  Sterimol/B4: 5.47824  Sterimol/L: 18.1943 
 
 Surface and Volume Properties
  Accessible surface: 550.736  Positive charged surface: 259.314  Negative charged surface: 291.422  Volume: 286.625
  Hydrophobic surface: 425.054  Hydrophilic surface: 125.682
 
 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.