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ENAMINE-ZINC03255028

 MMsINC code: MMs01332980
Type: Neutral
Formula: C18H19NO3S
SMILES:   S(CC(OCC(=O)N1CCCC1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H19NO3S/c20-17(19-9-3-4-10-19)12-22-18(21)13-23-16-8-7-14-5-1-2-6-15(14)11-16/h1-2,5-8,11H,3-4,9-10,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.31129  SlogP: 3.0975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00763995  Sterimol/B1: 2.70818  Sterimol/B2: 2.98831  Sterimol/B3: 3.35226
  Sterimol/B4: 4.63123  Sterimol/L: 20.7898 
 
 Surface and Volume Properties
  Accessible surface: 609.611  Positive charged surface: 369.161  Negative charged surface: 229.378  Volume: 316.375
  Hydrophobic surface: 495.227  Hydrophilic surface: 114.384
 
 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.