ANALYTICONDISCOVERY-ZINC05433963

MMsINC code: MMs00037857

• Type: Neutral
• Formula: C₂₇H₂₆N₄O₅S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3ccccc3OC)C2OC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C27H26N4O5S/c1-34-24-9-5-4-8-20(24)21-12-13-28-27(29-21)30-22-15-35-26-23(16-36-25(22)26)31-37(32,33)19-11-10-17-6-2-3-7-18(17)14-19/h2-14,22-23,25-26,31H,15-16H2,1H3,(H,28,29,30)/t22-,23-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=113.241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.594 g/mol
• logS: -7.22466
• SlogP: 3.2306
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714033
• Sterimol/B1: 3.22836
• Sterimol/B2: 3.2306
• Sterimol/B3: 6.51179
• Sterimol/B4: 7.99192
• Sterimol/L: 21.2664

Surface and Volume Properties

• Accessible surface: 811.203
• Positive charged surface: 522.547
• Negative charged surface: 273.503
• Volume: 467.75
• Hydrophobic surface: 673.744
• Hydrophilic surface: 137.459

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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