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ENAMINE-ZINC06347147

 MMsINC code: MMs01662106
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+/m1/s1

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Potential Energy
Epot(MMFF94)=135.44 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: 0.312715  Sterimol/B1: 3.79902  Sterimol/B2: 4.63318  Sterimol/B3: 6.19221
  Sterimol/B4: 6.29629  Sterimol/L: 12.8578 
 
 Surface and Volume Properties
  Accessible surface: 546.66  Positive charged surface: 303.903  Negative charged surface: 242.757  Volume: 316
  Hydrophobic surface: 469.091  Hydrophilic surface: 77.569
 
 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.