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ENAMINE-ZINC06606279

 MMsINC code: MMs01684990
Type: Neutral
Formula: C12H7FN2OS
SMILES:   S1\C(=C/c2ccc(F)cc2)\C(=O)N=C1CC#N
InChI:   InChI=1/C12H7FN2OS/c13-9-3-1-8(2-4-9)7-10-12(16)15-11(17-10)5-6-14/h1-4,7H,5H2/b10-7-

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Potential Energy
Epot(MMFF94)=69.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.265 g/mol  logS: -3.89848  SlogP: 2.75218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166445  Sterimol/B1: 2.097  Sterimol/B2: 3.16654  Sterimol/B3: 3.39709
  Sterimol/B4: 5.49045  Sterimol/L: 14.7723 
 
 Surface and Volume Properties
  Accessible surface: 438.514  Positive charged surface: 206.73  Negative charged surface: 231.784  Volume: 211.75
  Hydrophobic surface: 265.5  Hydrophilic surface: 173.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.