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CHEMDIV-ZINC04908956

 MMsINC code: MMs00963913
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C20H26N2O4S2/c1-26-18-5-2-4-16(12-18)13-21-20(23)17-9-7-15(8-10-17)14-22-28(24,25)19-6-3-11-27-19/h2-6,11-12,15,17,22H,7-10,13-14H2,1H3,(H,21,23)/t15-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7457 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: 0.066904  Sterimol/B1: 2.44219  Sterimol/B2: 3.31741  Sterimol/B3: 5.67957
  Sterimol/B4: 8.32896  Sterimol/L: 19.3638 
 
 Surface and Volume Properties
  Accessible surface: 707.642  Positive charged surface: 433.37  Negative charged surface: 274.272  Volume: 387.375
  Hydrophobic surface: 578.331  Hydrophilic surface: 129.311
 
 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.