PUBCHEM-ZINC05964227

MMsINC code: MMs03464618

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₆S₂
• SMILES: S1CC(C)C(=NC1C(OC)(NC(=O)Cc1sccc1)C(O)=O)C(O)=O
• InChI: InChI=1/C15H18N2O6S2/c1-8-7-25-13(16-11(8)12(19)20)15(23-2,14(21)22)17-10(18)6-9-4-3-5-24-9/h3-5,8,13H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t8-,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=135.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.449 g/mol
• logS: -3.12069
• SlogP: 1.06867
• Reactive groups: 0

Topological Properties

• Globularity: 0.211728
• Sterimol/B1: 2.99537
• Sterimol/B2: 3.55402
• Sterimol/B3: 5.1745
• Sterimol/B4: 8.04738
• Sterimol/L: 14.5546

Surface and Volume Properties

• Accessible surface: 589.075
• Positive charged surface: 370.441
• Negative charged surface: 218.635
• Volume: 322.875
• Hydrophobic surface: 378.321
• Hydrophilic surface: 210.754

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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