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COMGENEX-ZINC00963549

 MMsINC code: MMs01128480
Type: Neutral
Formula: C18H20F3N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1ccc(cc1)C(F)(F)F)C(OCC)=O
InChI:   InChI=1/C18H20F3N3O3S/c1-3-9-24(10-15-23-14(11-28-15)16(25)27-4-2)17(26)22-13-7-5-12(6-8-13)18(19,20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=67.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.436 g/mol  logS: -4.23894  SlogP: 5.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554875  Sterimol/B1: 2.32808  Sterimol/B2: 2.82109  Sterimol/B3: 3.9404
  Sterimol/B4: 11.8664  Sterimol/L: 14.5799 
 
 Surface and Volume Properties
  Accessible surface: 672.807  Positive charged surface: 354.26  Negative charged surface: 318.546  Volume: 356.875
  Hydrophobic surface: 444.524  Hydrophilic surface: 228.283
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.