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AURORAFEINCHEMIE-ZINC05451959

 MMsINC code: MMs00475551
Type: Neutral
Formula: C19H22N4OS
SMILES:   S(CCC(NC(=O)CCc1ccccc1)c1n2c(nn1)C=CC=C2)C
InChI:   InChI=1/C19H22N4OS/c1-25-14-12-16(19-22-21-17-9-5-6-13-23(17)19)20-18(24)11-10-15-7-3-2-4-8-15/h2-9,13,16H,10-12,14H2,1H3,(H,20,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -3.49289  SlogP: 3.41427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676217  Sterimol/B1: 2.5334  Sterimol/B2: 3.67564  Sterimol/B3: 4.30375
  Sterimol/B4: 10.2248  Sterimol/L: 18.0505 
 
 Surface and Volume Properties
  Accessible surface: 646.625  Positive charged surface: 358.802  Negative charged surface: 287.823  Volume: 347.75
  Hydrophobic surface: 534.249  Hydrophilic surface: 112.376
 
 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.