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NCID-ZINC01758839

 MMsINC code: MMs02366169
Type: Neutral
Formula: C12H10O3S
SMILES:   S(O)(=O)(=O)c1c2CCc3c2c(cc1)ccc3
InChI:   InChI=1/C12H10O3S/c13-16(14,15)11-7-5-9-3-1-2-8-4-6-10(11)12(8)9/h1-3,5,7H,4,6H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=44.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -3.84518  SlogP: 1.61934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406108  Sterimol/B1: 2.43414  Sterimol/B2: 3.36584  Sterimol/B3: 3.97165
  Sterimol/B4: 5.19842  Sterimol/L: 12.2076 
 
 Surface and Volume Properties
  Accessible surface: 401.544  Positive charged surface: 196.279  Negative charged surface: 194.193  Volume: 199.125
  Hydrophobic surface: 290.614  Hydrophilic surface: 110.93
 
 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


MMs02366170
NCID-ZINC01758839