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PUBCHEM-ZINC02874077

 MMsINC code: MMs02949872
Type: Neutral
Formula: C22H23NO4S2
SMILES:   S1\C(=C/c2cccc(OC)c2OCCCOc2cc(cc(c2)C)C)\C(=O)NC1=S
InChI:   InChI=1/C22H23NO4S2/c1-14-10-15(2)12-17(11-14)26-8-5-9-27-20-16(6-4-7-18(20)25-3)13-19-21(24)23-22(28)29-19/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,23,24,28)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -7.43903  SlogP: 4.64874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736985  Sterimol/B1: 1.969  Sterimol/B2: 6.80706  Sterimol/B3: 6.91754
  Sterimol/B4: 7.12908  Sterimol/L: 20.0996 
 
 Surface and Volume Properties
  Accessible surface: 739.258  Positive charged surface: 435.498  Negative charged surface: 303.76  Volume: 399.625
  Hydrophobic surface: 536.195  Hydrophilic surface: 203.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.