PUBCHEM-ZINC03875032

MMsINC code: MMs03082746

• 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)=135.377 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: 0.0770024
• Sterimol/B1: 2.47343
• Sterimol/B2: 2.91124
• Sterimol/B3: 4.78023
• Sterimol/B4: 6.63404
• Sterimol/L: 16.4564

Surface and Volume Properties

• Accessible surface: 609.917
• Positive charged surface: 289.494
• Negative charged surface: 295.903
• Volume: 333.25
• Hydrophobic surface: 291.251
• Hydrophilic surface: 318.666

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