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ASINEX-ZINC00758206

 MMsINC code: MMs00157479
Type: Neutral
Formula: C17H24N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C17H24N2O6S/c1-4-24-16(21)13-11(3)14(17(22)25-5-2)26-15(13)18-12(20)10-19-6-8-23-9-7-19/h4-10H2,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -3.47262  SlogP: 1.68062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577239  Sterimol/B1: 2.17678  Sterimol/B2: 2.55696  Sterimol/B3: 5.0041
  Sterimol/B4: 13.3088  Sterimol/L: 15.6303 
 
 Surface and Volume Properties
  Accessible surface: 674.987  Positive charged surface: 492.243  Negative charged surface: 182.744  Volume: 347.75
  Hydrophobic surface: 525.343  Hydrophilic surface: 149.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00157480
ASINEX-ZINC00758206