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ENAMINE-ZINC03253427

 MMsINC code: MMs01332069
Type: Neutral
Formula: C25H24FN3O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2nc(oc2cc1)N(C(=O)c1ccc(F)cc1)c1ccc(OC
)cc1
InChI:   InChI=1/C25H24FN3O5S/c1-4-28(5-2)35(31,32)21-14-15-23-22(16-21)27-25(34-23)29(19-10-12-20(33-3)13-11-19)24(30)17-6-8-18(26)9-7-17/h6-16H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.547 g/mol  logS: -7.21783  SlogP: 4.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800137  Sterimol/B1: 2.54209  Sterimol/B2: 5.8736  Sterimol/B3: 6.83412
  Sterimol/B4: 7.38324  Sterimol/L: 19.2119 
 
 Surface and Volume Properties
  Accessible surface: 733.884  Positive charged surface: 420.548  Negative charged surface: 313.336  Volume: 441.625
  Hydrophobic surface: 592.564  Hydrophilic surface: 141.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.