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COMGENEX-ZINC00963563

 MMsINC code: MMs01128488
Type: Neutral
Formula: C17H20FN3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccccc1F)C(OCC)=O
InChI:   InChI=1/C17H20FN3O3S/c1-4-24-16(22)14-10-25-15(19-14)9-21(11(2)3)17(23)20-13-8-6-5-7-12(13)18/h5-8,10-11H,4,9H2,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -3.60281  SlogP: 4.1678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903346  Sterimol/B1: 3.17383  Sterimol/B2: 3.84869  Sterimol/B3: 6.52966
  Sterimol/B4: 7.15033  Sterimol/L: 14.3075 
 
 Surface and Volume Properties
  Accessible surface: 602.954  Positive charged surface: 354.815  Negative charged surface: 248.139  Volume: 331
  Hydrophobic surface: 470.312  Hydrophilic surface: 132.642
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.