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ENAMINE-ZINC06549406

 MMsINC code: MMs01670604
Type: Neutral
Formula: C18H18N2O6S
SMILES:   S(=O)(=O)(NCC(OCC(=O)N1CCCC1=O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H18N2O6S/c21-16-6-3-9-20(16)17(22)12-26-18(23)11-19-27(24,25)15-8-7-13-4-1-2-5-14(13)10-15/h1-2,4-5,7-8,10,19H,3,6,9,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.416 g/mol  logS: -4.19533  SlogP: 0.8103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557592  Sterimol/B1: 2.36074  Sterimol/B2: 3.41192  Sterimol/B3: 4.60212
  Sterimol/B4: 7.79317  Sterimol/L: 19.1294 
 
 Surface and Volume Properties
  Accessible surface: 644.112  Positive charged surface: 358.343  Negative charged surface: 274.697  Volume: 337.25
  Hydrophobic surface: 444.141  Hydrophilic surface: 199.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.