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ASINEX-ZINC04898394

 MMsINC code: MMs00398638
Type: Neutral
Formula: C12H11FN4OS2
SMILES:   s1nc(SCC=C)nc1NC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C12H11FN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=28.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -5.60461  SlogP: 3.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125006  Sterimol/B1: 2.16378  Sterimol/B2: 3.38184  Sterimol/B3: 3.72343
  Sterimol/B4: 4.12091  Sterimol/L: 19.3793 
 
 Surface and Volume Properties
  Accessible surface: 534.115  Positive charged surface: 306.989  Negative charged surface: 227.126  Volume: 261.125
  Hydrophobic surface: 324.718  Hydrophilic surface: 209.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.