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ASINEX-ZINC00722341

 MMsINC code: MMs00153459
Type: Neutral
Formula: C18H26N2O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CN1CCOCC1)C
InChI:   InChI=1/C18H26N2O4S/c1-3-24-18(22)16-13-5-4-12(2)10-14(13)25-17(16)19-15(21)11-20-6-8-23-9-7-20/h12H,3-11H2,1-2H3,(H,19,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.05432  SlogP: 2.32024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506046  Sterimol/B1: 2.52638  Sterimol/B2: 2.53815  Sterimol/B3: 4.84225
  Sterimol/B4: 10.936  Sterimol/L: 17.4483 
 
 Surface and Volume Properties
  Accessible surface: 646.223  Positive charged surface: 496.028  Negative charged surface: 150.196  Volume: 348
  Hydrophobic surface: 528.525  Hydrophilic surface: 117.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00153460
ASINEX-ZINC00722341