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CHEMDIV-ZINC01063661

 MMsINC code: MMs00862043
Type: Neutral
Formula: C22H22N2O5S2
SMILES:   S(=O)(=O)(c1nc(oc1SCC(=O)NCC1OCCC1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22N2O5S2/c25-19(23-14-17-10-7-13-28-17)15-30-22-21(31(26,27)18-11-5-2-6-12-18)24-20(29-22)16-8-3-1-4-9-16/h1-6,8-9,11-12,17H,7,10,13-15H2,(H,23,25)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.559 g/mol  logS: -7.36113  SlogP: 3.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421536  Sterimol/B1: 2.46466  Sterimol/B2: 3.21053  Sterimol/B3: 5.11216
  Sterimol/B4: 12.196  Sterimol/L: 18.5756 
 
 Surface and Volume Properties
  Accessible surface: 754.689  Positive charged surface: 451.458  Negative charged surface: 303.231  Volume: 408
  Hydrophobic surface: 610.108  Hydrophilic surface: 144.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.