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OTAVA-ZINC00956552

 MMsINC code: MMs02558199
Type: Neutral
Formula: C24H22FN5O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(Nc2c3cc(F)ccc3ncc2C(OCC)=O)c
c1
InChI:   InChI=1/C24H22FN5O4S/c1-4-34-23(31)20-13-26-21-10-5-16(25)12-19(21)22(20)29-17-6-8-18(9-7-17)35(32,33)30-24-27-14(2)11-15(3)28-24/h5-13H,4H2,1-3H3,(H,26,29)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.535 g/mol  logS: -6.39088  SlogP: 4.50184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118466  Sterimol/B1: 2.09098  Sterimol/B2: 3.9363  Sterimol/B3: 5.22276
  Sterimol/B4: 11.5853  Sterimol/L: 18.0042 
 
 Surface and Volume Properties
  Accessible surface: 745.836  Positive charged surface: 452.192  Negative charged surface: 290.898  Volume: 433
  Hydrophobic surface: 558.856  Hydrophilic surface: 186.98
 
 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: 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.