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IBS-ZINC02288678

 MMsINC code: MMs01824441
Type: Neutral
Formula: C20H20N2O6S3
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(CCCCCC(O)=O)C
1=S
InChI:   InChI=1/C20H20N2O6S3/c21-31(26,27)15-8-5-13(6-9-15)16-10-7-14(28-16)12-17-19(25)22(20(29)30-17)11-3-1-2-4-18(23)24/h5-10,12H,1-4,11H2,(H,23,24)(H2,21,26,27)/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.586 g/mol  logS: -7.09438  SlogP: 3.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325452  Sterimol/B1: 4.03011  Sterimol/B2: 4.59442  Sterimol/B3: 4.62447
  Sterimol/B4: 6.60175  Sterimol/L: 23.2109 
 
 Surface and Volume Properties
  Accessible surface: 747.914  Positive charged surface: 384.295  Negative charged surface: 363.619  Volume: 403.125
  Hydrophobic surface: 388.796  Hydrophilic surface: 359.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01824442
IBS-ZINC02288678