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PUBCHEM-ZINC06016621

 MMsINC code: MMs03492746
Type: Neutral
Formula: C20H22N4O5S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H22N4O5S2/c1-28-18-12-14(31(26,27)24-8-10-29-11-9-24)6-7-17(18)21-19(25)13-30-20-22-15-4-2-3-5-16(15)23-20/h2-7,12H,8-11,13H2,1H3,(H,21,25)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.551 g/mol  logS: -5.67957  SlogP: 2.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256587  Sterimol/B1: 2.36887  Sterimol/B2: 3.39167  Sterimol/B3: 4.62032
  Sterimol/B4: 8.79146  Sterimol/L: 22.3105 
 
 Surface and Volume Properties
  Accessible surface: 722.875  Positive charged surface: 482.781  Negative charged surface: 240.094  Volume: 399.75
  Hydrophobic surface: 523.647  Hydrophilic surface: 199.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.