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NCID-ZINC05742889

 MMsINC code: MMs02493756
Type: Neutral
Formula: C18H12O3S
SMILES:   S(O)(=O)(=O)c1c2c(c3c(c1)c1c(cc3)cccc1)cccc2
InChI:   InChI=1/C18H12O3S/c19-22(20,21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=85.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.357 g/mol  logS: -7.06859  SlogP: 3.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105825  Sterimol/B1: 2.50468  Sterimol/B2: 3.2911  Sterimol/B3: 5.12539
  Sterimol/B4: 5.72991  Sterimol/L: 14.2065 
 
 Surface and Volume Properties
  Accessible surface: 494.117  Positive charged surface: 194.94  Negative charged surface: 265.963  Volume: 270.625
  Hydrophobic surface: 382.923  Hydrophilic surface: 111.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02493757
NCID-ZINC05742889