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NCID-ZINC01612038

 MMsINC code: MMs02262528
Type: Neutral
Formula: C18H18O2S2
SMILES:   S(=O)(=O)(C(CC=C)C(Sc1ccccc1)=C)c1ccccc1
InChI:   InChI=1/C18H18O2S2/c1-3-10-18(15(2)21-16-11-6-4-7-12-16)22(19,20)17-13-8-5-9-14-17/h3-9,11-14,18H,1-2,10H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=100.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -5.59469  SlogP: 4.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617348  Sterimol/B1: 2.1931  Sterimol/B2: 3.09355  Sterimol/B3: 4.46977
  Sterimol/B4: 6.82863  Sterimol/L: 16.7686 
 
 Surface and Volume Properties
  Accessible surface: 541.413  Positive charged surface: 268.78  Negative charged surface: 272.633  Volume: 312.75
  Hydrophobic surface: 418.099  Hydrophilic surface: 123.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.