NCID-ZINC01706530

MMsINC code: MMs02335018

• Type: Neutral
• Formula: C₂₀H₂₄O₄S
• SMILES: S(OC1CCCCC1c1ccccc1OC)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C20H24O4S/c1-15-11-13-16(14-12-15)25(21,22)24-20-10-6-4-8-18(20)17-7-3-5-9-19(17)23-2/h3,5,7,9,11-14,18,20H,4,6,8,10H2,1-2H3/t18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=85.0602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.474 g/mol
• logS: -5.27773
• SlogP: 4.43532
• Reactive groups: 0

Topological Properties

• Globularity: 0.252309
• Sterimol/B1: 2.83426
• Sterimol/B2: 3.53018
• Sterimol/B3: 6.42085
• Sterimol/B4: 7.48177
• Sterimol/L: 13.2647

Surface and Volume Properties

• Accessible surface: 546.527
• Positive charged surface: 366.227
• Negative charged surface: 180.3
• Volume: 339.375
• Hydrophobic surface: 480.879
• Hydrophilic surface: 65.648

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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