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NCID-ZINC01725518

 MMsINC code: MMs02349352
Type: Ionized
Formula: C19H17O3S-
SMILES:   S(=O)(=O)([O-])c1c(cc(cc1C)C)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C19H18O3S/c1-13-9-14(2)19(23(20,21)22)18(10-13)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11H,12H2,1-2H3,(H,20,21,22)/p-1

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Potential Energy
Epot(MMFF94)=81.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -5.82167  SlogP: 3.95151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134085  Sterimol/B1: 2.27707  Sterimol/B2: 2.73443  Sterimol/B3: 5.0181
  Sterimol/B4: 7.98423  Sterimol/L: 13.8635 
 
 Surface and Volume Properties
  Accessible surface: 539.622  Positive charged surface: 269.344  Negative charged surface: 259.565  Volume: 306
  Hydrophobic surface: 460.837  Hydrophilic surface: 78.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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MMs02349351
NCID-ZINC01725518