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PUBCHEM-ZINC00322731

 MMsINC code: MMs02653905
Type: Neutral
Formula: C13H20N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CC)C(OCC)=O
InChI:   InChI=1/C13H20N2O3S/c1-5-12(16)15(9(3)4)7-11-14-10(8-19-11)13(17)18-6-2/h8-9H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -1.85188  SlogP: 2.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978079  Sterimol/B1: 2.31048  Sterimol/B2: 4.50542  Sterimol/B3: 5.06603
  Sterimol/B4: 5.92255  Sterimol/L: 15.1948 
 
 Surface and Volume Properties
  Accessible surface: 524.613  Positive charged surface: 344.042  Negative charged surface: 180.571  Volume: 273.625
  Hydrophobic surface: 379.063  Hydrophilic surface: 145.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.