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COMGENEX-ZINC04906588

 MMsINC code: MMs01166885
Type: Neutral
Formula: C18H23FN4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1F)C(=O)NCCC
InChI:   InChI=1/C18H23FN4O3S/c1-3-8-20-17(24)15-12-27-16(21-15)11-23(9-10-26-2)18(25)22-14-7-5-4-6-13(14)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=54.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -3.0572  SlogP: 3.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794317  Sterimol/B1: 3.02165  Sterimol/B2: 4.75187  Sterimol/B3: 5.72357
  Sterimol/B4: 7.9681  Sterimol/L: 17.0923 
 
 Surface and Volume Properties
  Accessible surface: 689.901  Positive charged surface: 462.275  Negative charged surface: 227.626  Volume: 364.75
  Hydrophobic surface: 588.565  Hydrophilic surface: 101.336
 
 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.