PUBCHEM-ZINC02953451

MMsINC code: MMs02965983

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₆S₂
• SMILES: S(=O)(=O)(N)c1ccc(OCCCCOc2cc(C)c(S(=O)(=O)N)cc2)cc1C
• InChI: InChI=1/C18H24N2O6S2/c1-13-11-15(5-7-17(13)27(19,21)22)25-9-3-4-10-26-16-6-8-18(14(2)12-16)28(20,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,19,21,22)(H2,20,23,24)

Potential Energy
Epot(MMFF94)=45.6962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.53 g/mol
• logS: -4.45768
• SlogP: 1.83624
• Reactive groups: 0

Topological Properties

• Globularity: 0.0137949
• Sterimol/B1: 2.54236
• Sterimol/B2: 2.82757
• Sterimol/B3: 3.3936
• Sterimol/B4: 6.15051
• Sterimol/L: 22.8381

Surface and Volume Properties

• Accessible surface: 699.1
• Positive charged surface: 399.411
• Negative charged surface: 299.689
• Volume: 370.5
• Hydrophobic surface: 446.846
• Hydrophilic surface: 252.254

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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