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CHEMDIV-ZINC00105816

 MMsINC code: MMs00832993
Type: Neutral
Formula: C16H13FN2S
SMILES:   s1c(C)c(nc1Nc1ccccc1F)-c1ccccc1
InChI:   InChI=1/C16H13FN2S/c1-11-15(12-7-3-2-4-8-12)19-16(20-11)18-14-10-6-5-9-13(14)17/h2-10H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=79.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.358 g/mol  logS: -5.48012  SlogP: 5.00122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270366  Sterimol/B1: 2.11441  Sterimol/B2: 2.24796  Sterimol/B3: 3.75095
  Sterimol/B4: 6.71674  Sterimol/L: 16.2518 
 
 Surface and Volume Properties
  Accessible surface: 506.912  Positive charged surface: 265.22  Negative charged surface: 241.691  Volume: 264.875
  Hydrophobic surface: 467.413  Hydrophilic surface: 39.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.