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COMGENEX-ZINC04515211

 MMsINC code: MMs01144234
Type: Neutral
Formula: C19H22F3N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C(F)(F)F)CCCCCC
InChI:   InChI=1/C19H22F3N3O2S/c1-2-3-4-5-11-25(13-16(26)24-18-23-10-12-28-18)17(27)14-6-8-15(9-7-14)19(20,21)22/h6-10,12H,2-5,11,13H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=93.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.464 g/mol  logS: -6.02401  SlogP: 5.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506319  Sterimol/B1: 2.52339  Sterimol/B2: 4.38552  Sterimol/B3: 6.04703
  Sterimol/B4: 7.51793  Sterimol/L: 17.6696 
 
 Surface and Volume Properties
  Accessible surface: 674.764  Positive charged surface: 373.29  Negative charged surface: 301.474  Volume: 363.75
  Hydrophobic surface: 458.347  Hydrophilic surface: 216.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.