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VITASM-ZINC04677179

 MMsINC code: MMs03955380
Type: Neutral
Formula: C14H9FN2O2S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(F)cc2)\C(=O)NC1=N
InChI:   InChI=1/C14H9FN2O2S/c15-9-3-1-8(2-4-9)11-6-5-10(19-11)7-12-13(18)17-14(16)20-12/h1-7H,(H2,16,17,18)/b12-7-

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Potential Energy
Epot(MMFF94)=22.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.302 g/mol  logS: -5.73315  SlogP: 3.22437  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.6168e-07  Sterimol/B1: 2.1757  Sterimol/B2: 2.1943  Sterimol/B3: 3.8552
  Sterimol/B4: 6.62575  Sterimol/L: 14.3106 
 
 Surface and Volume Properties
  Accessible surface: 483.065  Positive charged surface: 236.271  Negative charged surface: 246.794  Volume: 243.875
  Hydrophobic surface: 309.761  Hydrophilic surface: 173.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.