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NCID-ZINC01701438

 MMsINC code: MMs02331014
Type: Neutral
Formula: C24H22S2
SMILES:   S(SCCc1cc2c(cc1)cccc2)CCc1cc2c(cc1)cccc2
InChI:   InChI=1/C24H22S2/c1-3-7-23-17-19(9-11-21(23)5-1)13-15-25-26-16-14-20-10-12-22-6-2-4-8-24(22)18-20/h1-12,17-18H,13-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.572 g/mol  logS: -9.10072  SlogP: 7.15954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568402  Sterimol/B1: 2.7659  Sterimol/B2: 3.71806  Sterimol/B3: 4.25574
  Sterimol/B4: 8.22105  Sterimol/L: 19.2039 
 
 Surface and Volume Properties
  Accessible surface: 680.37  Positive charged surface: 344.675  Negative charged surface: 313.235  Volume: 379.125
  Hydrophobic surface: 613.079  Hydrophilic surface: 67.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.