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ENAMINE-ZINC03238525

 MMsINC code: MMs01323375
Type: Neutral
Formula: C25H22FN3O4S
SMILES:   S(=O)(=O)(N\N=C\c1c2n(C=CC=C2)c(C(=O)c2ccc(F)cc2)c1C)c1ccc(O
CC)cc1
InChI:   InChI=1/C25H22FN3O4S/c1-3-33-20-11-13-21(14-12-20)34(31,32)28-27-16-22-17(2)24(29-15-5-4-6-23(22)29)25(30)18-7-9-19(26)10-8-18/h4-16,28H,3H2,1-2H3/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.532 g/mol  logS: -5.96235  SlogP: 4.37522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729565  Sterimol/B1: 2.47956  Sterimol/B2: 3.37195  Sterimol/B3: 5.46865
  Sterimol/B4: 9.61845  Sterimol/L: 19.9729 
 
 Surface and Volume Properties
  Accessible surface: 749.863  Positive charged surface: 385.842  Negative charged surface: 364.021  Volume: 431.625
  Hydrophobic surface: 578.893  Hydrophilic surface: 170.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.