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PUBCHEM-ZINC00732655

 MMsINC code: MMs02734048
Type: Neutral
Formula: C26H25FN4O2S
SMILES:   s1cccc1CC(=O)N(CCC)CC(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C26H25FN4O2S/c1-2-14-30(26(33)16-22-9-6-15-34-22)18-25(32)28-24-17-23(19-7-4-3-5-8-19)29-31(24)21-12-10-20(27)11-13-21/h3-13,15,17H,2,14,16,18H2,1H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=135.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.576 g/mol  logS: -6.9739  SlogP: 5.15967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181335  Sterimol/B1: 2.13723  Sterimol/B2: 5.77285  Sterimol/B3: 9.37996
  Sterimol/B4: 9.51283  Sterimol/L: 16.8965 
 
 Surface and Volume Properties
  Accessible surface: 798.346  Positive charged surface: 414.664  Negative charged surface: 383.682  Volume: 448.25
  Hydrophobic surface: 713.206  Hydrophilic surface: 85.14
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.