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NCID-ZINC01618029

 MMsINC code: MMs02266978
Type: Neutral
Formula: C22H22S3
SMILES:   S(C(Sc1ccccc1)CCCSc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22S3/c1-4-11-19(12-5-1)23-18-10-17-22(24-20-13-6-2-7-14-20)25-21-15-8-3-9-16-21/h1-9,11-16,22H,10,17-18H2

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Potential Energy
Epot(MMFF94)=86.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.616 g/mol  logS: -8.32203  SlogP: 7.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496928  Sterimol/B1: 3.40887  Sterimol/B2: 3.82338  Sterimol/B3: 6.16748
  Sterimol/B4: 7.07042  Sterimol/L: 18.5598 
 
 Surface and Volume Properties
  Accessible surface: 675.913  Positive charged surface: 342.512  Negative charged surface: 333.4  Volume: 375.375
  Hydrophobic surface: 594.483  Hydrophilic surface: 81.43
 
 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.