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ENAMINE-ZINC03499591

 MMsINC code: MMs01476044
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(CC(OCC(=O)NC(=O)NCC)=O)c1ccccc1
InChI:   InChI=1/C13H16N2O4S/c1-2-14-13(18)15-11(16)8-19-12(17)9-20-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.54276  SlogP: 1.1676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00555657  Sterimol/B1: 2.37497  Sterimol/B2: 2.37595  Sterimol/B3: 3.99316
  Sterimol/B4: 4.13385  Sterimol/L: 20.8396 
 
 Surface and Volume Properties
  Accessible surface: 569.128  Positive charged surface: 349.939  Negative charged surface: 219.189  Volume: 269.75
  Hydrophobic surface: 361.906  Hydrophilic surface: 207.222
 
 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.