ANALYTICONDISCOVERY-ZINC04200767

MMsINC code: MMs00029525

• Type: Neutral
• Formula: C₂₄H₂₈N₄O₇S₂
• SMILES: S(=O)(=O)(N1CC(N(S(=O)(=O)C)CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccccc1
• InChI: InChI=1/C24H28N4O7S2/c1-35-24(30)21(14-17-15-25-20-11-7-6-10-19(17)20)26-23(29)22-16-27(12-13-28(22)36(2,31)32)37(33,34)18-8-4-3-5-9-18/h3-11,15,21-22,25H,12-14,16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=140.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.641 g/mol
• logS: -4.03133
• SlogP: 0.70287
• Reactive groups: 0

Topological Properties

• Globularity: 0.236778
• Sterimol/B1: 2.31851
• Sterimol/B2: 2.96744
• Sterimol/B3: 6.803
• Sterimol/B4: 10.4864
• Sterimol/L: 16.3043

Surface and Volume Properties

• Accessible surface: 753.166
• Positive charged surface: 459.186
• Negative charged surface: 290.025
• Volume: 473.5
• Hydrophobic surface: 585.987
• Hydrophilic surface: 167.179

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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