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ENAMINE-ZINC03199430

 MMsINC code: MMs01303790
Type: Neutral
Formula: C9H14N2O2S
SMILES:   s1cc(nc1N(C)C)CC(OCC)=O
InChI:   InChI=1/C9H14N2O2S/c1-4-13-8(12)5-7-6-14-9(10-7)11(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -1.70699  SlogP: 1.31467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044717  Sterimol/B1: 2.95064  Sterimol/B2: 3.19877  Sterimol/B3: 3.34761
  Sterimol/B4: 5.77397  Sterimol/L: 14.0507 
 
 Surface and Volume Properties
  Accessible surface: 447.486  Positive charged surface: 338.933  Negative charged surface: 108.553  Volume: 205.875
  Hydrophobic surface: 377.85  Hydrophilic surface: 69.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.