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PUBCHEM-ZINC00322461

 MMsINC code: MMs02653820
Type: Neutral
Formula: C14H22N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)C(C)(C)C)C(OC)=O
InChI:   InChI=1/C14H22N2O3S/c1-9(2)16(13(18)14(3,4)5)7-11-15-10(8-20-11)12(17)19-6/h8-9H,7H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.407 g/mol  logS: -1.92821  SlogP: 2.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162487  Sterimol/B1: 3.63483  Sterimol/B2: 3.81934  Sterimol/B3: 3.9536
  Sterimol/B4: 6.54039  Sterimol/L: 13.6863 
 
 Surface and Volume Properties
  Accessible surface: 512.51  Positive charged surface: 344.909  Negative charged surface: 167.601  Volume: 288.375
  Hydrophobic surface: 378.862  Hydrophilic surface: 133.648
 
 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.