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NCID-ZINC01760476

 MMsINC code: MMs02366991
Type: Neutral
Formula: C18H30O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)CCCCCCCCCCCC
InChI:   InChI=1/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=15.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.501 g/mol  logS: -7.57629  SlogP: 4.83097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232864  Sterimol/B1: 3.00552  Sterimol/B2: 3.61649  Sterimol/B3: 3.62102
  Sterimol/B4: 4.50941  Sterimol/L: 24.5803 
 
 Surface and Volume Properties
  Accessible surface: 669.294  Positive charged surface: 456.915  Negative charged surface: 212.379  Volume: 339.25
  Hydrophobic surface: 527.488  Hydrophilic surface: 141.806
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02366992
NCID-ZINC01760476