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PUBCHEM-ZINC01146445

 MMsINC code: MMs02778939
Type: Neutral
Formula: C18H17NO2S2
SMILES:   S1\C(=C\c2oc(cc2)C)\C(=O)N(CCCc2ccccc2)C1=S
InChI:   InChI=1/C18H17NO2S2/c1-13-9-10-15(21-13)12-16-17(20)19(18(22)23-16)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -6.33405  SlogP: 4.42199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685002  Sterimol/B1: 2.09518  Sterimol/B2: 2.83233  Sterimol/B3: 3.98703
  Sterimol/B4: 9.89258  Sterimol/L: 15.6998 
 
 Surface and Volume Properties
  Accessible surface: 595.47  Positive charged surface: 305.949  Negative charged surface: 289.521  Volume: 322
  Hydrophobic surface: 470.021  Hydrophilic surface: 125.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.