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OTAVA-ZINC00645726

 MMsINC code: MMs02555926
Type: Neutral
Formula: C25H22F3N5O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(Nc2c3c(ncc2C(OCC)=O)c(ccc3)C
(F)(F)F)cc1
InChI:   InChI=1/C25H22F3N5O4S/c1-4-37-23(34)19-13-29-22-18(6-5-7-20(22)25(26,27)28)21(19)32-16-8-10-17(11-9-16)38(35,36)33-24-30-14(2)12-15(3)31-24/h5-13H,4H2,1-3H3,(H,29,32)(H,30,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.542 g/mol  logS: -7.15245  SlogP: 5.69304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107242  Sterimol/B1: 2.08935  Sterimol/B2: 3.92011  Sterimol/B3: 5.01665
  Sterimol/B4: 11.591  Sterimol/L: 19.2357 
 
 Surface and Volume Properties
  Accessible surface: 781.642  Positive charged surface: 435.76  Negative charged surface: 342.919  Volume: 456.375
  Hydrophobic surface: 507.003  Hydrophilic surface: 274.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.