ANALYTICONDISCOVERY-ZINC04151726

MMsINC code: MMs00029502

• Type: Neutral
• Formula: C₂₃H₂₇N₅O₅S₂
• SMILES: s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C23H27N5O5S2/c1-14(29)28-9-8-16(27-35(32,33)21-7-4-10-34-21)12-20(28)23(31)26-19(22(24)30)11-15-13-25-18-6-3-2-5-17(15)18/h2-7,10,13,16,19-20,25,27H,8-9,11-12H2,1H3,(H2,24,30)(H,26,31)/t16-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=126.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.631 g/mol
• logS: -4.38459
• SlogP: 1.09997
• Reactive groups: 0

Topological Properties

• Globularity: 0.120447
• Sterimol/B1: 2.38596
• Sterimol/B2: 3.12754
• Sterimol/B3: 5.0839
• Sterimol/B4: 12.2832
• Sterimol/L: 15.3073

Surface and Volume Properties

• Accessible surface: 752.418
• Positive charged surface: 419.255
• Negative charged surface: 328.914
• Volume: 451.125
• Hydrophobic surface: 528.388
• Hydrophilic surface: 224.03

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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