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CHEMDIV-ZINC04908950

 MMsINC code: MMs00963912
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C20H26N2O4S2/c1-26-18-6-3-2-5-17(18)14-21-20(23)16-10-8-15(9-11-16)13-22-28(24,25)19-7-4-12-27-19/h2-7,12,15-16,22H,8-11,13-14H2,1H3,(H,21,23)/t15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -3.96745  SlogP: 3.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979478  Sterimol/B1: 2.50502  Sterimol/B2: 4.02045  Sterimol/B3: 6.39472
  Sterimol/B4: 7.40485  Sterimol/L: 18.0524 
 
 Surface and Volume Properties
  Accessible surface: 713.998  Positive charged surface: 437.559  Negative charged surface: 276.439  Volume: 386.25
  Hydrophobic surface: 591.665  Hydrophilic surface: 122.333
 
 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.