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CHEMBRIDGE-ZINC02410270

 MMsINC code: MMs00708830
Type: Neutral
Formula: C24H20FN3OS
SMILES:   S(CC)c1nnc(c2c1cccc2)-c1cc(NC(=O)c2ccc(F)cc2)c(cc1)C
InChI:   InChI=1/C24H20FN3OS/c1-3-30-24-20-7-5-4-6-19(20)22(27-28-24)17-9-8-15(2)21(14-17)26-23(29)16-10-12-18(25)13-11-16/h4-14H,3H2,1-2H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=137.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.508 g/mol  logS: -8.47793  SlogP: 6.10862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583883  Sterimol/B1: 2.37626  Sterimol/B2: 2.62505  Sterimol/B3: 4.77202
  Sterimol/B4: 9.95174  Sterimol/L: 17.9334 
 
 Surface and Volume Properties
  Accessible surface: 688.795  Positive charged surface: 364.086  Negative charged surface: 312.228  Volume: 387.5
  Hydrophobic surface: 571.554  Hydrophilic surface: 117.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.