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PUBCHEM-ZINC06420260

 MMsINC code: MMs03722039
Type: Neutral
Formula: C20H33N3O3S2
SMILES:   S1SCCC1CCCCC(=O)N1CCC(CC1)c1nccn1COCCOC
InChI:   InChI=1/C20H33N3O3S2/c1-25-13-14-26-16-23-12-9-21-20(23)17-6-10-22(11-7-17)19(24)5-3-2-4-18-8-15-27-28-18/h9,12,17-18H,2-8,10-11,13-16H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=57.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.634 g/mol  logS: -3.16778  SlogP: 4.1901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03822  Sterimol/B1: 3.29047  Sterimol/B2: 3.74961  Sterimol/B3: 5.08362
  Sterimol/B4: 5.98815  Sterimol/L: 24.8733 
 
 Surface and Volume Properties
  Accessible surface: 774.055  Positive charged surface: 600.589  Negative charged surface: 173.466  Volume: 416.375
  Hydrophobic surface: 612.747  Hydrophilic surface: 161.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.