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ENAMINE-ZINC06566422

 MMsINC code: MMs01675458
Type: Neutral
Formula: C20H16FN3S
SMILES:   s1c2c(nc1C1(C3N(CCC3)c3c(C1)c(F)ccc3)C#N)cccc2
InChI:   InChI=1/C20H16FN3S/c21-14-5-3-7-16-13(14)11-20(12-22,18-9-4-10-24(16)18)19-23-15-6-1-2-8-17(15)25-19/h1-3,5-8,18H,4,9-11H2/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=135.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.433 g/mol  logS: -4.81631  SlogP: 4.42185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311705  Sterimol/B1: 3.81473  Sterimol/B2: 4.52241  Sterimol/B3: 6.30788
  Sterimol/B4: 6.43918  Sterimol/L: 12.8969 
 
 Surface and Volume Properties
  Accessible surface: 548.022  Positive charged surface: 304.156  Negative charged surface: 243.866  Volume: 316.25
  Hydrophobic surface: 469.316  Hydrophilic surface: 78.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.