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ENAMINE-ZINC03315620

 MMsINC code: MMs01366733
Type: Neutral
Formula: C15H19NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C15H19NO4S/c17-12(13-6-3-9-21-13)7-8-15(19)20-10-14(18)16-11-4-1-2-5-11/h3,6,9,11H,1-2,4-5,7-8,10H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -2.79696  SlogP: 2.313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230917  Sterimol/B1: 3.32896  Sterimol/B2: 3.66133  Sterimol/B3: 3.67565
  Sterimol/B4: 3.76087  Sterimol/L: 20.3049 
 
 Surface and Volume Properties
  Accessible surface: 580.054  Positive charged surface: 355.783  Negative charged surface: 224.271  Volume: 289.375
  Hydrophobic surface: 464.777  Hydrophilic surface: 115.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.