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PUBCHEM-ZINC01481851

 MMsINC code: MMs02812105
Type: Neutral
Formula: C25H29FN4O4S
SMILES:   S(=O)(=O)(Nc1ncc(cn1)CC(C)C)c1ccc(cc1)CC(=O)NC(C)c1cc(F)ccc1
OC
InChI:   InChI=1/C25H29FN4O4S/c1-16(2)11-19-14-27-25(28-15-19)30-35(32,33)21-8-5-18(6-9-21)12-24(31)29-17(3)22-13-20(26)7-10-23(22)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,31)(H,27,28,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.595 g/mol  logS: -6.90552  SlogP: 4.13894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431901  Sterimol/B1: 2.30657  Sterimol/B2: 3.50108  Sterimol/B3: 4.33184
  Sterimol/B4: 10.4664  Sterimol/L: 20.8221 
 
 Surface and Volume Properties
  Accessible surface: 807.109  Positive charged surface: 514.595  Negative charged surface: 292.514  Volume: 462.5
  Hydrophobic surface: 603.998  Hydrophilic surface: 203.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.