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ENAMINE-ZINC04997358

 MMsINC code: MMs01573851
Type: Neutral
Formula: C19H26N4OS2
SMILES:   s1c(nnc1SC(C(=O)N1C(CCCC1C)C)C)NCc1ccccc1
InChI:   InChI=1/C19H26N4OS2/c1-13-8-7-9-14(2)23(13)17(24)15(3)25-19-22-21-18(26-19)20-12-16-10-5-4-6-11-16/h4-6,10-11,13-15H,7-9,12H2,1-3H3,(H,20,21)/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=167.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.576 g/mol  logS: -6.31295  SlogP: 4.6867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305865  Sterimol/B1: 2.10334  Sterimol/B2: 3.01053  Sterimol/B3: 3.83068
  Sterimol/B4: 6.76208  Sterimol/L: 21.2472 
 
 Surface and Volume Properties
  Accessible surface: 660.773  Positive charged surface: 395.058  Negative charged surface: 265.716  Volume: 370.625
  Hydrophobic surface: 505.207  Hydrophilic surface: 155.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.