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ENAMINE-ZINC00613019

 MMsINC code: MMs01233908
Type: Neutral
Formula: C16H13ClFN3S
SMILES:   Clc1cc(F)ccc1CSc1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C16H13ClFN3S/c1-21-15(11-5-3-2-4-6-11)19-20-16(21)22-10-12-7-8-13(18)9-14(12)17/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.818 g/mol  logS: -6.98336  SlogP: 5.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410806  Sterimol/B1: 2.12164  Sterimol/B2: 3.88709  Sterimol/B3: 4.21244
  Sterimol/B4: 5.76565  Sterimol/L: 18.462 
 
 Surface and Volume Properties
  Accessible surface: 552.122  Positive charged surface: 269.774  Negative charged surface: 282.348  Volume: 292.75
  Hydrophobic surface: 483.599  Hydrophilic surface: 68.523
 
 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.