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CHEMDIV-ZINC02843454

 MMsINC code: MMs00888278
Type: Neutral
Formula: C19H22N2O8S2
SMILES:   S(=O)(=O)(N(CCO)C)c1cc2c(-c3c(OC2=O)cc(S(=O)(=O)N(CCO)C)cc3)
cc1
InChI:   InChI=1/C19H22N2O8S2/c1-20(7-9-22)30(25,26)13-3-5-15-16-6-4-14(31(27,28)21(2)8-10-23)12-18(16)29-19(24)17(15)11-13/h3-6,11-12,22-23H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.523 g/mol  logS: -4.1136  SlogP: 0.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513376  Sterimol/B1: 3.11899  Sterimol/B2: 4.00497  Sterimol/B3: 4.63151
  Sterimol/B4: 5.89503  Sterimol/L: 18.9214 
 
 Surface and Volume Properties
  Accessible surface: 673.768  Positive charged surface: 433.932  Negative charged surface: 229.075  Volume: 390.875
  Hydrophobic surface: 426.175  Hydrophilic surface: 247.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.