ANALYTICONDISCOVERY-ZINC04221668

MMsINC code: MMs00030023

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₈S₃
• SMILES: s1cccc1CC(NC(=O)C1N(CCC(NS(=O)(=O)c2sccc2)C1)C(=O)COCC(O)=O)C(=O)N
• InChI: InChI=1/C21H26N4O8S3/c22-20(29)15(10-14-3-1-7-34-14)23-21(30)16-9-13(24-36(31,32)19-4-2-8-35-19)5-6-25(16)17(26)11-33-12-18(27)28/h1-4,7-8,13,15-16,24H,5-6,9-12H2,(H2,22,29)(H,23,30)(H,27,28)/t13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=132.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.657 g/mol
• logS: -4.03248
• SlogP: -0.23853
• Reactive groups: 0

Topological Properties

• Globularity: 0.117707
• Sterimol/B1: 2.31401
• Sterimol/B2: 5.87144
• Sterimol/B3: 6.42386
• Sterimol/B4: 7.12559
• Sterimol/L: 18.7513

Surface and Volume Properties

• Accessible surface: 767.631
• Positive charged surface: 425.689
• Negative charged surface: 341.942
• Volume: 464
• Hydrophobic surface: 481.206
• Hydrophilic surface: 286.425

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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