IBS-ZINC02318494

MMsINC code: MMs01831191

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=69.9 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: 0.0798251
• Sterimol/B1: 2.15249
• Sterimol/B2: 3.44134
• Sterimol/B3: 6.20016
• Sterimol/B4: 7.53776
• Sterimol/L: 19.7079

Surface and Volume Properties

• Accessible surface: 756.218
• Positive charged surface: 428.819
• Negative charged surface: 316.03
• Volume: 449.125
• Hydrophobic surface: 406.357
• Hydrophilic surface: 349.861

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