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ENAMINE-ZINC03384514

 MMsINC code: MMs01409426
Type: Neutral
Formula: C12H17NO3S
SMILES:   s1c(ccc1C)C(OCC(=O)NC(C)(C)C)=O
InChI:   InChI=1/C12H17NO3S/c1-8-5-6-9(17-8)11(15)16-7-10(14)13-12(2,3)4/h5-6H,7H2,1-4H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -3.04087  SlogP: 2.12802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374888  Sterimol/B1: 2.35913  Sterimol/B2: 3.62292  Sterimol/B3: 3.62571
  Sterimol/B4: 6.15399  Sterimol/L: 16.2459 
 
 Surface and Volume Properties
  Accessible surface: 499.798  Positive charged surface: 298.204  Negative charged surface: 201.594  Volume: 247
  Hydrophobic surface: 374.255  Hydrophilic surface: 125.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.