ANALYTICONDISCOVERY-ZINC05396356

MMsINC code: MMs00035778

• Type: Neutral
• Formula: C₂₆H₂₇N₅O₅S
• SMILES: S=C(NC1C2OCC(Nc3nc(ccn3)-c3ccc(OC)cc3)C2OC1)Nc1cc(ccc1)C(OC)=O
• InChI: InChI=1/C26H27N5O5S/c1-33-18-8-6-15(7-9-18)19-10-11-27-25(29-19)30-20-13-35-23-21(14-36-22(20)23)31-26(37)28-17-5-3-4-16(12-17)24(32)34-2/h3-12,20-23H,13-14H2,1-2H3,(H,27,29,30)(H2,28,31,37)/t20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=158.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.598 g/mol
• logS: -7.15048
• SlogP: 2.8721
• Reactive groups: 0

Topological Properties

• Globularity: 0.0244135
• Sterimol/B1: 3.14665
• Sterimol/B2: 3.70519
• Sterimol/B3: 5.31657
• Sterimol/B4: 6.44641
• Sterimol/L: 27.976

Surface and Volume Properties

• Accessible surface: 844.91
• Positive charged surface: 600.251
• Negative charged surface: 239.764
• Volume: 473.375
• Hydrophobic surface: 645.855
• Hydrophilic surface: 199.055

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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