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ENAMINE-ZINC03250005

 MMsINC code: MMs01330100
Type: Neutral
Formula: C16H21NO3S
SMILES:   s1c(ccc1C)C(OCC(=O)NCCC=1CCCCC=1)=O
InChI:   InChI=1/C16H21NO3S/c1-12-7-8-14(21-12)16(19)20-11-15(18)17-10-9-13-5-3-2-4-6-13/h5,7-8H,2-4,6,9-11H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -4.02659  SlogP: 3.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288548  Sterimol/B1: 2.33006  Sterimol/B2: 3.44929  Sterimol/B3: 3.52058
  Sterimol/B4: 6.64462  Sterimol/L: 19.6058 
 
 Surface and Volume Properties
  Accessible surface: 595.925  Positive charged surface: 382.592  Negative charged surface: 213.332  Volume: 301.25
  Hydrophobic surface: 490.16  Hydrophilic surface: 105.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.