PUBCHEM-ZINC04095888

MMsINC code: MMs03089602

• Type: Neutral
• Formula: C₁₈H₂₄O₄S
• SMILES: S(Oc1cc2CCC3C4CCCC4(CCC3c2cc1)C)(O)(=O)=O
• InChI: InChI=1/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/t15-,16+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=84.48 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.452 g/mol
• logS: -7.36165
• SlogP: 3.54867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0815071
• Sterimol/B1: 2.89714
• Sterimol/B2: 2.96466
• Sterimol/B3: 3.81985
• Sterimol/B4: 5.29017
• Sterimol/L: 15.6818

Surface and Volume Properties

• Accessible surface: 523.495
• Positive charged surface: 326.655
• Negative charged surface: 196.84
• Volume: 306.75
• Hydrophobic surface: 375.419
• Hydrophilic surface: 148.076

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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