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CHEMDIV-ZINC01103549

 MMsINC code: MMs00862795
Type: Neutral
Formula: C22H21NO3S2
SMILES:   S1\C(=C\c2ccc(OCc3ccccc3)cc2)\C(=O)N(CC2OCCC2)C1=S
InChI:   InChI=1/C22H21NO3S2/c24-21-20(28-22(27)23(21)14-19-7-4-12-25-19)13-16-8-10-18(11-9-16)26-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2/b20-13+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -6.75125  SlogP: 4.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444569  Sterimol/B1: 3.09654  Sterimol/B2: 3.11913  Sterimol/B3: 4.17482
  Sterimol/B4: 7.89696  Sterimol/L: 19.2034 
 
 Surface and Volume Properties
  Accessible surface: 698.148  Positive charged surface: 401.545  Negative charged surface: 296.603  Volume: 381.375
  Hydrophobic surface: 564.461  Hydrophilic surface: 133.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.