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PUBCHEM-ZINC02989317

 MMsINC code: MMs02975780
Type: Neutral
Formula: C22H23ClN2O4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)C)c1ccc(cc1)C(=O)NCCSCc1occc1
InChI:   InChI=1/C22H23ClN2O4S2/c1-31(27,28)25(15-17-4-8-19(23)9-5-17)20-10-6-18(7-11-20)22(26)24-12-14-30-16-21-3-2-13-29-21/h2-11,13H,12,14-16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.021 g/mol  logS: -6.45811  SlogP: 5.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405806  Sterimol/B1: 3.24942  Sterimol/B2: 3.31868  Sterimol/B3: 4.88234
  Sterimol/B4: 8.36436  Sterimol/L: 22.7539 
 
 Surface and Volume Properties
  Accessible surface: 761.413  Positive charged surface: 375.48  Negative charged surface: 385.933  Volume: 425.625
  Hydrophobic surface: 599.381  Hydrophilic surface: 162.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.