ANALYTICONDISCOVERY-ZINC05413755

MMsINC code: MMs00036794

• Type: Neutral
• Formula: C₂₆H₂₃N₅O₆S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3cc4OCOc4cc3)C2OC1)c1c2ncccc2ccc1
• InChI: InChI=1/C26H23N5O6S/c32-38(33,22-5-1-3-15-4-2-9-27-23(15)22)31-19-13-35-24-18(12-34-25(19)24)30-26-28-10-8-17(29-26)16-6-7-20-21(11-16)37-14-36-20/h1-11,18-19,24-25,31H,12-14H2,(H,28,29,30)/t18-,19-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=102.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.565 g/mol
• logS: -5.84004
• SlogP: 2.3457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767456
• Sterimol/B1: 3.56705
• Sterimol/B2: 3.90968
• Sterimol/B3: 5.90574
• Sterimol/B4: 6.87652
• Sterimol/L: 21.0368

Surface and Volume Properties

• Accessible surface: 791.495
• Positive charged surface: 522.119
• Negative charged surface: 260.527
• Volume: 457.375
• Hydrophobic surface: 591.837
• Hydrophilic surface: 199.658

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0