IBS-ZINC02318495

MMsINC code: MMs01831193

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₈S₂
• SMILES: S(=O)(=O)(NC(C(C)C)C(O)=O)c1cc2Cc3cc(S(=O)(=O)NC(C(C)C)C(O)=O)ccc3-c2cc1
• InChI: InChI=1/C23H28N2O8S2/c1-12(2)20(22(26)27)24-34(30,31)16-5-7-18-14(10-16)9-15-11-17(6-8-19(15)18)35(32,33)25-21(13(3)4)23(28)29/h5-8,10-13,20-21,24-25H,9H2,1-4H3,(H,26,27)(H,28,29)/t20-,21+

Potential Energy
Epot(MMFF94)=71.5406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.615 g/mol
• logS: -5.41128
• SlogP: 2.03277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0929762
• Sterimol/B1: 3.0535
• Sterimol/B2: 4.2978
• Sterimol/B3: 6.02128
• Sterimol/B4: 6.48766
• Sterimol/L: 18.6605

Surface and Volume Properties

• Accessible surface: 750.601
• Positive charged surface: 421.443
• Negative charged surface: 320.113
• Volume: 449.75
• Hydrophobic surface: 390.133
• Hydrophilic surface: 360.468

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0