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PUBCHEM-ZINC02049144

 MMsINC code: MMs02866072
Type: Neutral
Formula: C26H30S2
SMILES:   S(CCCC)c1ccc(cc1)C#CCCC#Cc1ccc(SCCCC)cc1
InChI:   InChI=1/C26H30S2/c1-3-5-21-27-25-17-13-23(14-18-25)11-9-7-8-10-12-24-15-19-26(20-16-24)28-22-6-4-2/h13-20H,3-8,21-22H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.658 g/mol  logS: -9.50476  SlogP: 7.65442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00377575  Sterimol/B1: 2.37529  Sterimol/B2: 2.37989  Sterimol/B3: 4.04501
  Sterimol/B4: 6.42736  Sterimol/L: 29.7945 
 
 Surface and Volume Properties
  Accessible surface: 838.875  Positive charged surface: 520.743  Negative charged surface: 318.132  Volume: 440
  Hydrophobic surface: 694.647  Hydrophilic surface: 144.228
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.