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PUBCHEM-ZINC05592170

 MMsINC code: MMs03316336
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1NC(=O)CC(C)C)CC(OCC)=O
InChI:   InChI=1/C12H18N2O3S/c1-4-17-11(16)6-9-7-18-12(13-9)14-10(15)5-8(2)3/h7-8H,4-6H2,1-3H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -3.22124  SlogP: 2.23327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372505  Sterimol/B1: 2.41146  Sterimol/B2: 3.23382  Sterimol/B3: 3.3883
  Sterimol/B4: 6.44317  Sterimol/L: 17.7224 
 
 Surface and Volume Properties
  Accessible surface: 532.301  Positive charged surface: 362.988  Negative charged surface: 169.313  Volume: 254.125
  Hydrophobic surface: 372.267  Hydrophilic surface: 160.034
 
 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.