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PUBCHEM-ZINC00322737

 MMsINC code: MMs02653908
Type: Neutral
Formula: C16H24N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)C(C)C)C(OCC)=O
InChI:   InChI=1/C16H24N2O3S/c1-4-21-16(20)13-10-22-14(17-13)9-18(11(2)3)15(19)12-7-5-6-8-12/h10-12H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -2.98205  SlogP: 3.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115977  Sterimol/B1: 3.19419  Sterimol/B2: 4.24296  Sterimol/B3: 5.59396
  Sterimol/B4: 6.69487  Sterimol/L: 14.6126 
 
 Surface and Volume Properties
  Accessible surface: 553.117  Positive charged surface: 377.291  Negative charged surface: 175.826  Volume: 315.125
  Hydrophobic surface: 434.698  Hydrophilic surface: 118.419
 
 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.