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ENAMINE-ZINC03503133

 MMsINC code: MMs01477766
Type: Neutral
Formula: C16H18N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NCCC)=O
InChI:   InChI=1/C16H18N2O5S2/c1-2-9-17-14(19)11-23-16(20)12-6-3-4-7-13(12)18-25(21,22)15-8-5-10-24-15/h3-8,10,18H,2,9,11H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -4.09501  SlogP: 2.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749196  Sterimol/B1: 4.25137  Sterimol/B2: 4.97951  Sterimol/B3: 5.21304
  Sterimol/B4: 5.82754  Sterimol/L: 17.8083 
 
 Surface and Volume Properties
  Accessible surface: 630.772  Positive charged surface: 358.409  Negative charged surface: 272.363  Volume: 331.75
  Hydrophobic surface: 454.151  Hydrophilic surface: 176.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.