PUBCHEM-ZINC06469463

MMsINC code: MMs03751023

• Type: Neutral
• Formula: C₁₉H₂₆O₆S
• SMILES: S(Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1OC)C)(O)(=O)=O
• InChI: InChI=1/C19H26O6S/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/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=120.064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.477 g/mol
• logS: -4.81357
• SlogP: 2.52807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791007
• Sterimol/B1: 1.969
• Sterimol/B2: 4.78577
• Sterimol/B3: 4.91542
• Sterimol/B4: 5.08672
• Sterimol/L: 16.5825

Surface and Volume Properties

• Accessible surface: 576.255
• Positive charged surface: 398.569
• Negative charged surface: 177.686
• Volume: 338.25
• Hydrophobic surface: 385.72
• Hydrophilic surface: 190.535

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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