NCID-ZINC01606507

MMsINC code: MMs02258470

• Type: Neutral
• Formula: C₁₉H₂₆O₄S
• SMILES: S(Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C)(=O)(=O)C
• InChI: InChI=1/C19H26O4S/c1-19-10-9-15-14-6-4-13(23-24(2,21)22)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=188.432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.479 g/mol
• logS: -4.85381
• SlogP: 3.24197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850788
• Sterimol/B1: 3.01973
• Sterimol/B2: 3.64298
• Sterimol/B3: 4.37459
• Sterimol/B4: 4.74562
• Sterimol/L: 15.8138

Surface and Volume Properties

• Accessible surface: 537.512
• Positive charged surface: 341.511
• Negative charged surface: 196.001
• Volume: 319.75
• Hydrophobic surface: 399.498
• Hydrophilic surface: 138.014

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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