ANALYTICONDISCOVERY-ZINC04221548

MMsINC code: MMs00029934

• Type: Ionized
• Formula: C₂₃H₂₄N₄O₉S₄-2
• SMILES: s1cccc1C(=O)NC1CCN(C(=O)CSCC(=O)N2CC(NS(=O)(=O)c3sccc3)CC2C(=O)[O-])C1C(=O)[O-]
• InChI: InChI=1/C23H26N4O9S4/c28-17(26-6-5-14(20(26)23(33)34)24-21(30)16-3-1-7-38-16)11-37-12-18(29)27-10-13(9-15(27)22(31)32)25-40(35,36)19-4-2-8-39-19/h1-4,7-8,13-15,20,25H,5-6,9-12H2,(H,24,30)(H,31,32)(H,33,34)/p-2/t13-,14-,15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=70.4316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.728 g/mol
• logS: -5.27385
• SlogP: -2.3101
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423333
• Sterimol/B1: 3.94808
• Sterimol/B2: 4.5447
• Sterimol/B3: 4.70944
• Sterimol/B4: 7.07358
• Sterimol/L: 24.2124

Surface and Volume Properties

• Accessible surface: 844.304
• Positive charged surface: 364.294
• Negative charged surface: 480.01
• Volume: 506.25
• Hydrophobic surface: 520.489
• Hydrophilic surface: 323.815

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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