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ANALYTICONDISCOVERY-ZINC04277897

 MMsINC code: MMs00035438
Type: Neutral
Formula: C18H32N4O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)COC)C(=O)NC(CC1CCCCC1)C(=O)N)C
InChI:   InChI=1/C18H32N4O6S/c1-28-12-16(23)22-9-8-21(29(2,26)27)11-15(22)18(25)20-14(17(19)24)10-13-6-4-3-5-7-13/h13-15H,3-12H2,1-2H3,(H2,19,24)(H,20,25)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=103.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.542 g/mol  logS: -3.28681  SlogP: -0.9543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844672  Sterimol/B1: 3.39323  Sterimol/B2: 4.1798  Sterimol/B3: 5.61465
  Sterimol/B4: 7.56466  Sterimol/L: 17.4498 
 
 Surface and Volume Properties
  Accessible surface: 661.672  Positive charged surface: 498.08  Negative charged surface: 163.592  Volume: 391.875
  Hydrophobic surface: 478.167  Hydrophilic surface: 183.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.