PUBCHEM-ZINC05766471

MMsINC code: MMs03379615

• Type: Neutral
• Formula: C₁₇H₁₇N₃O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2cc3OCOc3cc2)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C17H17N3O6S/c1-7-5-27-16-12(15(22)20(16)13(7)17(23)24)19-14(21)11(18)8-2-3-9-10(4-8)26-6-25-9/h2-4,11-12,16H,5-6,18H2,1H3,(H,19,21)(H,23,24)/t11-,12+,16+/m0/s1

Potential Energy
Epot(MMFF94)=133.483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.404 g/mol
• logS: -2.9985
• SlogP: 0.2691
• Reactive groups: 0

Topological Properties

• Globularity: 0.135752
• Sterimol/B1: 3.25896
• Sterimol/B2: 5.01234
• Sterimol/B3: 5.32206
• Sterimol/B4: 6.26271
• Sterimol/L: 13.844

Surface and Volume Properties

• Accessible surface: 603.246
• Positive charged surface: 350.588
• Negative charged surface: 217.507
• Volume: 326.75
• Hydrophobic surface: 302.929
• Hydrophilic surface: 300.317

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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