ANALYTICONDISCOVERY-ZINC04277939

MMsINC code: MMs00035467

• Type: Neutral
• Formula: C₂₈H₂₈N₆O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)Nc1ccccc1
• InChI: InChI=1/C28H28N6O4S/c29-25(35)22(15-18-16-30-21-10-5-4-9-20(18)21)32-26(36)23-17-33(28(38)31-19-7-2-1-3-8-19)12-13-34(23)27(37)24-11-6-14-39-24/h1-11,14,16,22-23,30H,12-13,15,17H2,(H2,29,35)(H,31,38)(H,32,36)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=221.815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.636 g/mol
• logS: -5.68259
• SlogP: 2.80067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672864
• Sterimol/B1: 3.26818
• Sterimol/B2: 3.87817
• Sterimol/B3: 4.01625
• Sterimol/B4: 13.2982
• Sterimol/L: 17.4979

Surface and Volume Properties

• Accessible surface: 829.168
• Positive charged surface: 490.301
• Negative charged surface: 334.326
• Volume: 492.75
• Hydrophobic surface: 643.461
• Hydrophilic surface: 185.707

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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