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CHEMDIV-ZINC06819365

 MMsINC code: MMs01042917
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)Nc1cc(ccc1OC)C
InChI:   InChI=1/C20H26N2O4S2/c1-14-5-10-18(26-2)17(12-14)22-20(23)16-8-6-15(7-9-16)13-21-28(24,25)19-4-3-11-27-19/h3-5,10-12,15-16,21H,6-9,13H2,1-2H3,(H,22,23)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -4.49733  SlogP: 3.78852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20238  Sterimol/B1: 2.1752  Sterimol/B2: 2.55155  Sterimol/B3: 7.57842
  Sterimol/B4: 8.35202  Sterimol/L: 17.1054 
 
 Surface and Volume Properties
  Accessible surface: 687.037  Positive charged surface: 425.645  Negative charged surface: 261.392  Volume: 385.625
  Hydrophobic surface: 584.126  Hydrophilic surface: 102.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.