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CHEMDIV-ZINC04907466

 MMsINC code: MMs00963384
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(c1c(nn(C(C)(C)C)c1OC(=O)c1ccccc1C)C)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c1-15-11-9-10-14-18(15)21(25)28-20-19(16(2)23-24(20)22(3,4)5)29(26,27)17-12-7-6-8-13-17/h6-14H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.87374  SlogP: 4.61844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224143  Sterimol/B1: 2.3139  Sterimol/B2: 6.05301  Sterimol/B3: 6.16089
  Sterimol/B4: 7.21553  Sterimol/L: 14.6061 
 
 Surface and Volume Properties
  Accessible surface: 610.054  Positive charged surface: 334.842  Negative charged surface: 275.212  Volume: 386.75
  Hydrophobic surface: 505.628  Hydrophilic surface: 104.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.