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ENAMINE-ZINC03194369

 MMsINC code: MMs01302407
Type: Neutral
Formula: C17H11FN2S2
SMILES:   s1cc(nc1Cc1sc2c(n1)cccc2)-c1ccc(F)cc1
InChI:   InChI=1/C17H11FN2S2/c18-12-7-5-11(6-8-12)14-10-21-16(20-14)9-17-19-13-3-1-2-4-15(13)22-17/h1-8,10H,9H2

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Potential Energy
Epot(MMFF94)=59.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.419 g/mol  logS: -5.09635  SlogP: 5.14967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848478  Sterimol/B1: 2.20473  Sterimol/B2: 3.98331  Sterimol/B3: 5.41626
  Sterimol/B4: 5.48641  Sterimol/L: 16.2773 
 
 Surface and Volume Properties
  Accessible surface: 546.959  Positive charged surface: 256.952  Negative charged surface: 290.007  Volume: 286.75
  Hydrophobic surface: 517.043  Hydrophilic surface: 29.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.