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NCID-ZINC01561040

 MMsINC code: MMs02223286
Type: Neutral
Formula: C21H20S3
SMILES:   S(C(Sc1ccccc1)CCSc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20S3/c1-4-10-18(11-5-1)22-17-16-21(23-19-12-6-2-7-13-19)24-20-14-8-3-9-15-20/h1-15,21H,16-17H2

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Potential Energy
Epot(MMFF94)=84.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.589 g/mol  logS: -8.12026  SlogP: 7.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793384  Sterimol/B1: 2.42827  Sterimol/B2: 4.91359  Sterimol/B3: 6.3325
  Sterimol/B4: 7.36606  Sterimol/L: 15.7469 
 
 Surface and Volume Properties
  Accessible surface: 638.873  Positive charged surface: 317.311  Negative charged surface: 321.562  Volume: 359.625
  Hydrophobic surface: 556.703  Hydrophilic surface: 82.17
 
 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.