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COMGENEX-ZINC04874370

 MMsINC code: MMs01164703
Type: Neutral
Formula: C19H22FN3O3S
SMILES:   s1cc(nc1NC(=O)CN(CC1OCCC1)C(=O)Cc1ccc(F)cc1)C
InChI:   InChI=1/C19H22FN3O3S/c1-13-12-27-19(21-13)22-17(24)11-23(10-16-3-2-8-26-16)18(25)9-14-4-6-15(20)7-5-14/h4-7,12,16H,2-3,8-11H2,1H3,(H,21,22,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.7319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -4.25768  SlogP: 2.77939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679596  Sterimol/B1: 3.16476  Sterimol/B2: 3.86131  Sterimol/B3: 6.6028
  Sterimol/B4: 7.23846  Sterimol/L: 16.6866 
 
 Surface and Volume Properties
  Accessible surface: 668.457  Positive charged surface: 417.8  Negative charged surface: 250.658  Volume: 356.5
  Hydrophobic surface: 574.051  Hydrophilic surface: 94.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.