ANALYTICONDISCOVERY-ZINC04277952

MMsINC code: MMs00035472

• Type: Neutral
• Formula: C₂₈H₂₈N₆O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1cccnc1)c1ccccc1
• InChI: InChI=1/C28H28N6O5S/c29-26(35)24(15-20-17-31-23-11-5-4-10-22(20)23)32-27(36)25-18-33(28(37)19-7-6-12-30-16-19)13-14-34(25)40(38,39)21-8-2-1-3-9-21/h1-12,16-17,24-25,31H,13-15,18H2,(H2,29,35)(H,32,36)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=201.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.635 g/mol
• logS: -4.59402
• SlogP: 1.29097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0869772
• Sterimol/B1: 2.21438
• Sterimol/B2: 3.29497
• Sterimol/B3: 5.26367
• Sterimol/B4: 12.139
• Sterimol/L: 17.4724

Surface and Volume Properties

• Accessible surface: 802.44
• Positive charged surface: 497.989
• Negative charged surface: 300.411
• Volume: 497.125
• Hydrophobic surface: 590.829
• Hydrophilic surface: 211.611

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