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COMGENEX-ZINC04494007

 MMsINC code: MMs01142273
Type: Neutral
Formula: C19H25FN4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1F)C(=O)NCCCC
InChI:   InChI=1/C19H25FN4O3S/c1-3-4-9-21-18(25)16-13-28-17(22-16)12-24(10-11-27-2)19(26)23-15-8-6-5-7-14(15)20/h5-8,13H,3-4,9-12H2,1-2H3,(H,21,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=54.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -3.57242  SlogP: 3.759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743721  Sterimol/B1: 2.80293  Sterimol/B2: 5.20915  Sterimol/B3: 5.40002
  Sterimol/B4: 8.51165  Sterimol/L: 17.8526 
 
 Surface and Volume Properties
  Accessible surface: 714.448  Positive charged surface: 485.708  Negative charged surface: 228.74  Volume: 381.125
  Hydrophobic surface: 615.447  Hydrophilic surface: 99.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.