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PUBCHEM-ZINC05601101

 MMsINC code: MMs03320590
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-/m1/s1

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Potential Energy
Epot(MMFF94)=90.4424 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: 0.076618  Sterimol/B1: 2.12899  Sterimol/B2: 2.92101  Sterimol/B3: 4.59642
  Sterimol/B4: 7.57629  Sterimol/L: 16.8826 
 
 Surface and Volume Properties
  Accessible surface: 551.002  Positive charged surface: 276.331  Negative charged surface: 274.671  Volume: 313.25
  Hydrophobic surface: 432.072  Hydrophilic surface: 118.93
 
 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.