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ENAMINE-ZINC06945450

 MMsINC code: MMs01715874
Type: Neutral
Formula: C16H21NO3S
SMILES:   S(C)c1ccccc1C(OCC(=O)N1CCCCCC1)=O
InChI:   InChI=1/C16H21NO3S/c1-21-14-9-5-4-8-13(14)16(19)20-12-15(18)17-10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -3.81051  SlogP: 2.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397692  Sterimol/B1: 2.56227  Sterimol/B2: 3.25917  Sterimol/B3: 3.62294
  Sterimol/B4: 7.45017  Sterimol/L: 15.7071 
 
 Surface and Volume Properties
  Accessible surface: 549.951  Positive charged surface: 362.711  Negative charged surface: 187.24  Volume: 298.375
  Hydrophobic surface: 463.423  Hydrophilic surface: 86.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.