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PUBCHEM-ZINC05845038

 MMsINC code: MMs03413071
Type: Neutral
Formula: C10H12O3S
SMILES:   S(O)(=O)(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C10H12O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=18.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -3.31119  SlogP: 1.24634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646019  Sterimol/B1: 2.79117  Sterimol/B2: 2.88117  Sterimol/B3: 3.05378
  Sterimol/B4: 5.36822  Sterimol/L: 12.0134 
 
 Surface and Volume Properties
  Accessible surface: 389.851  Positive charged surface: 219.055  Negative charged surface: 170.796  Volume: 186.75
  Hydrophobic surface: 269.203  Hydrophilic surface: 120.648
 
 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


MMs03413072
PUBCHEM-ZINC05845038