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CHEMDIV-ZINC04908917

 MMsINC code: MMs00963907
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C20H26N2O4S2/c1-26-18-10-6-15(7-11-18)13-21-20(23)17-8-4-16(5-9-17)14-22-28(24,25)19-3-2-12-27-19/h2-3,6-7,10-12,16-17,22H,4-5,8-9,13-14H2,1H3,(H,21,23)/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2194 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: 0.0604953  Sterimol/B1: 2.58695  Sterimol/B2: 3.98356  Sterimol/B3: 4.99915
  Sterimol/B4: 8.30971  Sterimol/L: 19.5353 
 
 Surface and Volume Properties
  Accessible surface: 711.827  Positive charged surface: 434.241  Negative charged surface: 277.586  Volume: 386.125
  Hydrophobic surface: 580.33  Hydrophilic surface: 131.497
 
 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.