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ENAMINE-ZINC05110501

 MMsINC code: MMs01587284
Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1ccc(C)c1C(OCC(=O)NC(=O)NCCC)=O
InChI:   InChI=1/C12H16N2O4S/c1-3-5-13-12(17)14-9(15)7-18-11(16)10-8(2)4-6-19-10/h4,6H,3,5,7H2,1-2H3,(H2,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.66383  SlogP: 1.44912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00840569  Sterimol/B1: 2.37529  Sterimol/B2: 2.51188  Sterimol/B3: 3.88838
  Sterimol/B4: 4.24565  Sterimol/L: 19.2209 
 
 Surface and Volume Properties
  Accessible surface: 544.611  Positive charged surface: 333.931  Negative charged surface: 210.681  Volume: 257.375
  Hydrophobic surface: 383.924  Hydrophilic surface: 160.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.