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COMGENEX-ZINC05095719

 MMsINC code: MMs01173936
Type: Neutral
Formula: C19H17FN4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1cc(F)ccc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17FN4O3S/c1-11(21-17(26)13-4-3-5-14(20)10-13)16(25)22-19-24-23-18(28-19)12-6-8-15(27-2)9-7-12/h3-11H,1-2H3,(H,21,26)(H,22,24,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.82388  SlogP: 3.1098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112484  Sterimol/B1: 2.2066  Sterimol/B2: 2.42611  Sterimol/B3: 4.03707
  Sterimol/B4: 7.47318  Sterimol/L: 23.0668 
 
 Surface and Volume Properties
  Accessible surface: 667.004  Positive charged surface: 360.543  Negative charged surface: 306.461  Volume: 353
  Hydrophobic surface: 512.345  Hydrophilic surface: 154.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.