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ENAMINE-ZINC03318961

 MMsINC code: MMs01368919
Type: Neutral
Formula: C15H21NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C15H21NO3S/c1-10-6-11(2)8-16(7-10)13(17)9-19-15(18)14-12(3)4-5-20-14/h4-5,10-11H,6-9H2,1-3H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -2.95802  SlogP: 2.71782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028316  Sterimol/B1: 2.88449  Sterimol/B2: 3.1779  Sterimol/B3: 3.27884
  Sterimol/B4: 6.10598  Sterimol/L: 16.4602 
 
 Surface and Volume Properties
  Accessible surface: 554.331  Positive charged surface: 346.257  Negative charged surface: 208.073  Volume: 288.375
  Hydrophobic surface: 444.012  Hydrophilic surface: 110.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.