NCID-ZINC05843684

MMsINC code: MMs02506211

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₈S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)N(O)c1ccccc1
• InChI: InChI=1/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=106.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.449 g/mol
• logS: -2.55007
• SlogP: -0.3869
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488028
• Sterimol/B1: 3.44855
• Sterimol/B2: 3.74973
• Sterimol/B3: 4.36544
• Sterimol/B4: 11.2762
• Sterimol/L: 20.3835

Surface and Volume Properties

• Accessible surface: 738.665
• Positive charged surface: 433.877
• Negative charged surface: 304.788
• Volume: 376.375
• Hydrophobic surface: 327.709
• Hydrophilic surface: 410.956

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0