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ENAMINE-ZINC02616903

 MMsINC code: MMs01252985
Type: Neutral
Formula: C18H24N4OS2
SMILES:   s1c(nnc1SCC(=O)NC(C)c1ccccc1)NC1CCCCC1
InChI:   InChI=1/C18H24N4OS2/c1-13(14-8-4-2-5-9-14)19-16(23)12-24-18-22-21-17(25-18)20-15-10-6-3-7-11-15/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H,19,23)(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.549 g/mol  logS: -6.48151  SlogP: 4.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327227  Sterimol/B1: 2.21788  Sterimol/B2: 3.64532  Sterimol/B3: 5.29648
  Sterimol/B4: 6.51496  Sterimol/L: 20.6126 
 
 Surface and Volume Properties
  Accessible surface: 681.225  Positive charged surface: 413.457  Negative charged surface: 267.768  Volume: 359.75
  Hydrophobic surface: 525.542  Hydrophilic surface: 155.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.