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ENAMINE-ZINC00031271

 MMsINC code: MMs01222003
Type: Neutral
Formula: C16H12F2N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1c(F)cccc1F
InChI:   InChI=1/C16H12F2N2OS/c17-11-5-3-6-12(18)14(11)15(21)20-16-10(8-19)9-4-1-2-7-13(9)22-16/h3,5-6H,1-2,4,7H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=58.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.347 g/mol  logS: -5.34958  SlogP: 4.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587097  Sterimol/B1: 3.83356  Sterimol/B2: 3.90991  Sterimol/B3: 4.13811
  Sterimol/B4: 5.39177  Sterimol/L: 16.1506 
 
 Surface and Volume Properties
  Accessible surface: 525.046  Positive charged surface: 279.708  Negative charged surface: 245.339  Volume: 273.75
  Hydrophobic surface: 428.071  Hydrophilic surface: 96.975
 
 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.