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ASINEX-ZINC04852038

 MMsINC code: MMs00382340
Type: Neutral
Formula: C19H21FN4O2S
SMILES:   S(CC(=O)NC(CC)C)c1nnc(n1-c1ccc(F)cc1)-c1ccoc1C
InChI:   InChI=1/C19H21FN4O2S/c1-4-12(2)21-17(25)11-27-19-23-22-18(16-9-10-26-13(16)3)24(19)15-7-5-14(20)6-8-15/h5-10,12H,4,11H2,1-3H3,(H,21,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=88.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -7.24583  SlogP: 3.98162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523414  Sterimol/B1: 2.07605  Sterimol/B2: 5.21785  Sterimol/B3: 5.53828
  Sterimol/B4: 7.46696  Sterimol/L: 18.1653 
 
 Surface and Volume Properties
  Accessible surface: 657.688  Positive charged surface: 368.104  Negative charged surface: 289.583  Volume: 358.75
  Hydrophobic surface: 510.811  Hydrophilic surface: 146.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.