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ENAMINE-ZINC03228489

 MMsINC code: MMs01317685
Type: Neutral
Formula: C16H21NO3S
SMILES:   s1cccc1\C=C\C(OCC(=O)N(C)C1CCCCC1)=O
InChI:   InChI=1/C16H21NO3S/c1-17(13-6-3-2-4-7-13)15(18)12-20-16(19)10-9-14-8-5-11-21-14/h5,8-11,13H,2-4,6-7,12H2,1H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -3.61682  SlogP: 3.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318984  Sterimol/B1: 1.969  Sterimol/B2: 3.62367  Sterimol/B3: 3.62497
  Sterimol/B4: 6.1469  Sterimol/L: 19.6689 
 
 Surface and Volume Properties
  Accessible surface: 574.808  Positive charged surface: 352.3  Negative charged surface: 222.508  Volume: 300.25
  Hydrophobic surface: 501.5  Hydrophilic surface: 73.308
 
 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.