NCID-ZINC05843698

MMsINC code: MMs02506216

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=103.765 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: 0.0597248
• Sterimol/B1: 3.04815
• Sterimol/B2: 3.43793
• Sterimol/B3: 4.38682
• Sterimol/B4: 11.3411
• Sterimol/L: 19.9503

Surface and Volume Properties

• Accessible surface: 740.309
• Positive charged surface: 442.43
• Negative charged surface: 297.878
• Volume: 375.75
• Hydrophobic surface: 330.484
• Hydrophilic surface: 409.825

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