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ENAMINE-ZINC03524684

 MMsINC code: MMs01491025
Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1cccc1C(OCC(=O)NC(=O)NCC(C)C)=O
InChI:   InChI=1/C12H16N2O4S/c1-8(2)6-13-12(17)14-10(15)7-18-11(16)9-4-3-5-19-9/h3-5,8H,6-7H2,1-2H3,(H2,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.70513  SlogP: 1.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014778  Sterimol/B1: 2.41494  Sterimol/B2: 3.00458  Sterimol/B3: 3.59787
  Sterimol/B4: 4.58096  Sterimol/L: 19.2422 
 
 Surface and Volume Properties
  Accessible surface: 543.971  Positive charged surface: 317.626  Negative charged surface: 226.345  Volume: 257.25
  Hydrophobic surface: 358.318  Hydrophilic surface: 185.653
 
 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.