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ANALYTICONDISCOVERY-ZINC05414112

 MMsINC code: MMs00036897
Type: Neutral
Formula: C18H30N4O5S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC1CCCNC1=O)C
InChI:   InChI=1/C18H30N4O5S/c1-28(26,27)21-10-11-22(18(25)13-6-3-2-4-7-13)15(12-21)17(24)20-14-8-5-9-19-16(14)23/h13-15H,2-12H2,1H3,(H,19,23)(H,20,24)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=82.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.527 g/mol  logS: -2.44204  SlogP: -0.5661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800386  Sterimol/B1: 2.13703  Sterimol/B2: 3.63278  Sterimol/B3: 3.90658
  Sterimol/B4: 10.5478  Sterimol/L: 16.9173 
 
 Surface and Volume Properties
  Accessible surface: 642.56  Positive charged surface: 470.015  Negative charged surface: 172.545  Volume: 376
  Hydrophobic surface: 489.827  Hydrophilic surface: 152.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.