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COMGENEX-ZINC04493899

 MMsINC code: MMs01142219
Type: Neutral
Formula: C19H19FN4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1occc1)C(CC)C)-c1ccc(F)cc1
InChI:   InChI=1/C19H19FN4O3S/c1-3-11(2)15(21-16(25)14-5-4-10-27-14)17(26)22-19-24-23-18(28-19)12-6-8-13(20)9-7-12/h4-11,15H,3H2,1-2H3,(H,21,25)(H,22,24,26)/t11-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=87.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -7.44383  SlogP: 3.7204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471023  Sterimol/B1: 2.32501  Sterimol/B2: 2.50336  Sterimol/B3: 5.29504
  Sterimol/B4: 9.03717  Sterimol/L: 20.4369 
 
 Surface and Volume Properties
  Accessible surface: 659.016  Positive charged surface: 332.424  Negative charged surface: 326.592  Volume: 356.625
  Hydrophobic surface: 507.685  Hydrophilic surface: 151.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.