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ENAMINE-ZINC03372875

 MMsINC code: MMs01402795
Type: Neutral
Formula: C12H17N3O3S
SMILES:   S(CC(=O)NC(OCC)=O)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C12H17N3O3S/c1-5-18-12(17)15-10(16)6-19-11-13-8(3)7(2)9(4)14-11/h5-6H2,1-4H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -3.66204  SlogP: 1.76666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108472  Sterimol/B1: 2.37508  Sterimol/B2: 2.51304  Sterimol/B3: 3.57344
  Sterimol/B4: 5.21435  Sterimol/L: 18.171 
 
 Surface and Volume Properties
  Accessible surface: 548.559  Positive charged surface: 357.721  Negative charged surface: 190.838  Volume: 264.375
  Hydrophobic surface: 363.537  Hydrophilic surface: 185.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.