PUBCHEM-ZINC02865839

MMsINC code: MMs02946310

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₇S₂
• SMILES: S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1cc(C(O)=O)c(OC)cc1
• InChI: InChI=1/C16H18N2O7S2/c1-25-15-7-6-13(10-14(15)16(19)20)27(23,24)18-9-8-11-2-4-12(5-3-11)26(17,21)22/h2-7,10,18H,8-9H2,1H3,(H,19,20)(H2,17,21,22)

Potential Energy
Epot(MMFF94)=30.8331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.459 g/mol
• logS: -3.29862
• SlogP: 0.56177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0987097
• Sterimol/B1: 2.41561
• Sterimol/B2: 2.97251
• Sterimol/B3: 5.82401
• Sterimol/B4: 7.71879
• Sterimol/L: 17.4269

Surface and Volume Properties

• Accessible surface: 642.404
• Positive charged surface: 362.5
• Negative charged surface: 279.904
• Volume: 336.25
• Hydrophobic surface: 334.585
• Hydrophilic surface: 307.819

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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