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NIH-ZINC04003758

 MMsINC code: MMs02526631
Type: Neutral
Formula: C19H20FN3O2S
SMILES:   S1c2n(cc(n2)-c2ccc(F)cc2)C(C)=C1C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C19H20FN3O2S/c1-11-8-22(9-12(2)25-11)18(24)17-13(3)23-10-16(21-19(23)26-17)14-4-6-15(20)7-5-14/h4-7,10-12H,8-9H2,1-3H3/t11-,12+

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Potential Energy
Epot(MMFF94)=99.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -5.4063  SlogP: 3.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528776  Sterimol/B1: 2.40093  Sterimol/B2: 2.92314  Sterimol/B3: 5.15335
  Sterimol/B4: 7.38423  Sterimol/L: 19.482 
 
 Surface and Volume Properties
  Accessible surface: 622.68  Positive charged surface: 349.978  Negative charged surface: 272.702  Volume: 340.875
  Hydrophobic surface: 500.401  Hydrophilic surface: 122.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.