PUBCHEM-ZINC04097546

MMsINC code: MMs03090488

• Type: Neutral
• Formula: C₁₉H₂₄O₆S
• SMILES: S(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1OC)C)(O)(=O)=O
• InChI: InChI=1/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=101.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.461 g/mol
• logS: -4.70776
• SlogP: 2.73627
• Reactive groups: 0

Topological Properties

• Globularity: 0.100503
• Sterimol/B1: 3.74581
• Sterimol/B2: 3.91783
• Sterimol/B3: 3.92446
• Sterimol/B4: 5.89724
• Sterimol/L: 15.5149

Surface and Volume Properties

• Accessible surface: 559.882
• Positive charged surface: 360.311
• Negative charged surface: 199.571
• Volume: 330.125
• Hydrophobic surface: 377.965
• Hydrophilic surface: 181.917

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1