ANALYTICONDISCOVERY-ZINC05433755

MMsINC code: MMs00037578

• Type: Neutral
• Formula: C₂₇H₂₆N₄O₅S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3ccc(OC)cc3)C2OC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C27H26N4O5S/c1-34-20-9-6-18(7-10-20)22-12-13-28-27(29-22)30-23-15-35-26-24(16-36-25(23)26)31-37(32,33)21-11-8-17-4-2-3-5-19(17)14-21/h2-14,23-26,31H,15-16H2,1H3,(H,28,29,30)/t23-,24-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=106.158 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: 0.055207
• Sterimol/B1: 3.60152
• Sterimol/B2: 5.54612
• Sterimol/B3: 5.62153
• Sterimol/B4: 5.85683
• Sterimol/L: 23.3405

Surface and Volume Properties

• Accessible surface: 821.427
• Positive charged surface: 524.469
• Negative charged surface: 282.315
• Volume: 468
• Hydrophobic surface: 667.414
• Hydrophilic surface: 154.013

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