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NCID-ZINC01664035

 MMsINC code: MMs02300351
Type: Neutral
Formula: C19H22N2O8S2
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(OCCCOc2ccc(S(=O)(=O)NC(=O)C)cc2)cc1
InChI:   InChI=1/C19H22N2O8S2/c1-14(22)20-30(24,25)18-8-4-16(5-9-18)28-12-3-13-29-17-6-10-19(11-7-17)31(26,27)21-15(2)23/h4-11H,3,12-13H2,1-2H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.58634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.523 g/mol  logS: -4.34683  SlogP: 1.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511607  Sterimol/B1: 2.09166  Sterimol/B2: 2.48384  Sterimol/B3: 6.60746
  Sterimol/B4: 6.65396  Sterimol/L: 21.6919 
 
 Surface and Volume Properties
  Accessible surface: 745.294  Positive charged surface: 405.089  Negative charged surface: 340.205  Volume: 392.125
  Hydrophobic surface: 514.63  Hydrophilic surface: 230.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.