NCID-ZINC01627294

MMsINC code: MMs02273529

• Type: Neutral
• Formula: C₁₆H₁₉NO₈S₂
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)CCCCC)c2c(c1)cc(S(O)(=O)=O)cc2O
• InChI: InChI=1/C16H19NO8S2/c1-2-3-4-5-15(19)17-13-8-11(26(20,21)22)6-10-7-12(27(23,24)25)9-14(18)16(10)13/h6-9,18H,2-5H2,1H3,(H,17,19)(H,20,21,22)(H,23,24,25)

Potential Energy
Epot(MMFF94)=44.8205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.459 g/mol
• logS: -4.95783
• SlogP: 1.4262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290656
• Sterimol/B1: 3.00974
• Sterimol/B2: 3.41404
• Sterimol/B3: 4.49471
• Sterimol/B4: 8.12265
• Sterimol/L: 18.8548

Surface and Volume Properties

• Accessible surface: 643.037
• Positive charged surface: 339.528
• Negative charged surface: 292.691
• Volume: 332.25
• Hydrophobic surface: 318.245
• Hydrophilic surface: 324.792

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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