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PUBCHEM-ZINC06691919

 MMsINC code: MMs03839478
Type: Neutral
Formula: C18H33N3O6S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCOCCOCCOCCO
InChI:   InChI=1/C18H33N3O6S/c22-6-8-26-10-12-27-11-9-25-7-5-19-16(23)4-2-1-3-15-17-14(13-28-15)20-18(24)21-17/h14-15,17,22H,1-13H2,(H,19,23)(H2,20,21,24)/t14-,15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=79.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.543 g/mol  logS: -1.77907  SlogP: -0.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409909  Sterimol/B1: 2.30164  Sterimol/B2: 3.19013  Sterimol/B3: 5.12134
  Sterimol/B4: 7.98654  Sterimol/L: 24.9733 
 
 Surface and Volume Properties
  Accessible surface: 803.223  Positive charged surface: 659.392  Negative charged surface: 143.831  Volume: 397.25
  Hydrophobic surface: 545.542  Hydrophilic surface: 257.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.