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ASINEX-ZINC00109989

 MMsINC code: MMs00076448
Type: Neutral
Formula: C13H18N2O4S
SMILES:   s1c(C(=O)N2CCOCC2)c(C)c(C(OCC)=O)c1N
InChI:   InChI=1/C13H18N2O4S/c1-3-19-13(17)9-8(2)10(20-11(9)14)12(16)15-4-6-18-7-5-15/h3-7,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.42472  SlogP: 1.28782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555807  Sterimol/B1: 2.74128  Sterimol/B2: 3.09843  Sterimol/B3: 4.13508
  Sterimol/B4: 5.86189  Sterimol/L: 16.2446 
 
 Surface and Volume Properties
  Accessible surface: 525.511  Positive charged surface: 370.899  Negative charged surface: 154.612  Volume: 268.375
  Hydrophobic surface: 377.431  Hydrophilic surface: 148.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.