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ANALYTICONDISCOVERY-ZINC05414605

 MMsINC code: MMs00036981
Type: Neutral
Formula: C18H30N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)C1CCCCC1)C
InChI:   InChI=1/C18H30N4O5S/c1-28(26,27)22-11-10-21(18(25)13-6-3-2-4-7-13)12-15(22)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)=100.73 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: 0.0588125  Sterimol/B1: 2.33212  Sterimol/B2: 2.57559  Sterimol/B3: 4.72156
  Sterimol/B4: 8.0138  Sterimol/L: 18.463 
 
 Surface and Volume Properties
  Accessible surface: 638.43  Positive charged surface: 472.399  Negative charged surface: 166.03  Volume: 372.25
  Hydrophobic surface: 482.366  Hydrophilic surface: 156.064
 
 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.