ANALYTICONDISCOVERY-ZINC04200778

MMsINC code: MMs00029535

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₇S₂
• SMILES: S(=O)(=O)(N1CC(N(S(=O)(=O)C)CC1)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)c1ccccc1
• InChI: InChI=1/C22H28N4O7S2/c1-33-17-10-8-16(9-11-17)14-19(21(23)27)24-22(28)20-15-25(12-13-26(20)34(2,29)30)35(31,32)18-6-4-3-5-7-18/h3-11,19-20H,12-15H2,1-2H3,(H2,23,27)(H,24,28)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=149.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.619 g/mol
• logS: -3.6622
• SlogP: -0.45753
• Reactive groups: 0

Topological Properties

• Globularity: 0.12468
• Sterimol/B1: 2.45922
• Sterimol/B2: 3.70033
• Sterimol/B3: 4.93133
• Sterimol/B4: 12.9265
• Sterimol/L: 15.9046

Surface and Volume Properties

• Accessible surface: 738.818
• Positive charged surface: 454.542
• Negative charged surface: 284.276
• Volume: 449.5
• Hydrophobic surface: 537.547
• Hydrophilic surface: 201.271

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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