ANALYTICONDISCOVERY-ZINC04277986

MMsINC code: MMs00035500

• Type: Neutral
• Formula: C₂₃H₂₇N₅O₆S₂
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccccc1
• InChI: InChI=1/C23H27N5O6S2/c1-35(31,32)27-11-12-28(36(33,34)17-7-3-2-4-8-17)21(15-27)23(30)26-20(22(24)29)13-16-14-25-19-10-6-5-9-18(16)19/h2-10,14,20-21,25H,11-13,15H2,1H3,(H2,24,29)(H,26,30)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=123.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.63 g/mol
• logS: -3.90172
• SlogP: 0.01517
• Reactive groups: 0

Topological Properties

• Globularity: 0.280622
• Sterimol/B1: 2.20879
• Sterimol/B2: 3.881
• Sterimol/B3: 6.85771
• Sterimol/B4: 9.79283
• Sterimol/L: 16.0991

Surface and Volume Properties

• Accessible surface: 730.001
• Positive charged surface: 422.026
• Negative charged surface: 305.465
• Volume: 456.25
• Hydrophobic surface: 494.54
• Hydrophilic surface: 235.461

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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