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ENAMINE-ZINC03355437

 MMsINC code: MMs01392410
Type: Neutral
Formula: C15H9ClFN3S2
SMILES:   Clc1cccc(F)c1CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C15H9ClFN3S2/c16-10-4-3-5-11(17)9(10)8-21-14-18-19-15-20(14)12-6-1-2-7-13(12)22-15/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.841 g/mol  logS: -7.32735  SlogP: 5.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635876  Sterimol/B1: 2.51059  Sterimol/B2: 3.8968  Sterimol/B3: 4.71265
  Sterimol/B4: 7.46607  Sterimol/L: 15.5833 
 
 Surface and Volume Properties
  Accessible surface: 528.526  Positive charged surface: 199.683  Negative charged surface: 328.843  Volume: 285.25
  Hydrophobic surface: 440.999  Hydrophilic surface: 87.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.