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IFLAB-ZINC04941623

 MMsINC code: MMs02068788
Type: Neutral
Formula: C20H17FN4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCc2ccc(F)cc2)C1
InChI:   InChI=1/C20H17FN4O2S/c21-14-8-6-13(7-9-14)10-22-19(26)20(27)23-18-16-11-28-12-17(16)24-25(18)15-4-2-1-3-5-15/h1-9H,10-12H2,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=128.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -5.52835  SlogP: 3.8123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543721  Sterimol/B1: 2.46589  Sterimol/B2: 3.61114  Sterimol/B3: 3.85092
  Sterimol/B4: 10.1864  Sterimol/L: 17.8144 
 
 Surface and Volume Properties
  Accessible surface: 655.591  Positive charged surface: 351.757  Negative charged surface: 303.834  Volume: 350.375
  Hydrophobic surface: 495.481  Hydrophilic surface: 160.11
 
 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.