PUBCHEM-ZINC03875034

MMsINC code: MMs03082750

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₇S₂
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(S(O)(=O)=O)c1ccccc1
• InChI: InChI=1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=163.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.459 g/mol
• logS: -3.43869
• SlogP: -0.223
• Reactive groups: 0

Topological Properties

• Globularity: 0.142432
• Sterimol/B1: 2.44219
• Sterimol/B2: 4.28225
• Sterimol/B3: 5.15667
• Sterimol/B4: 6.27989
• Sterimol/L: 15.4616

Surface and Volume Properties

• Accessible surface: 561.382
• Positive charged surface: 273.077
• Negative charged surface: 251.719
• Volume: 329.5
• Hydrophobic surface: 284.983
• Hydrophilic surface: 276.399

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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