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PUBCHEM-ZINC02860858

 MMsINC code: MMs02943962
Type: Neutral
Formula: C20H15FN4OS2
SMILES:   s1c(-c2nc(sc2)Nc2ccccc2F)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C20H15FN4OS2/c1-12-17(28-20(22-12)25-18(26)13-7-3-2-4-8-13)16-11-27-19(24-16)23-15-10-6-5-9-14(15)21/h2-11H,1H3,(H,23,24)(H,22,25,26)

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Potential Energy
Epot(MMFF94)=96.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -6.89028  SlogP: 5.71002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0080385  Sterimol/B1: 2.32792  Sterimol/B2: 2.609  Sterimol/B3: 3.07055
  Sterimol/B4: 6.31131  Sterimol/L: 22.5209 
 
 Surface and Volume Properties
  Accessible surface: 651.353  Positive charged surface: 331.291  Negative charged surface: 320.062  Volume: 356.375
  Hydrophobic surface: 555.087  Hydrophilic surface: 96.266
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.