ANALYTICONDISCOVERY-ZINC05415540

MMsINC code: MMs00037300

• Type: Neutral
• Formula: C₂₄H₂₄N₄O₆S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3cc4OCOc4cc3)C2OC1)Cc1ccccc1
• InChI: InChI=1/C24H24N4O6S/c29-35(30,13-15-4-2-1-3-5-15)28-19-12-32-22-18(11-31-23(19)22)27-24-25-9-8-17(26-24)16-6-7-20-21(10-16)34-14-33-20/h1-10,18-19,22-23,28H,11-14H2,(H,25,26,27)/t18-,19-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=102.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.544 g/mol
• logS: -5.19554
• SlogP: 2.205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0272881
• Sterimol/B1: 2.55582
• Sterimol/B2: 5.20488
• Sterimol/B3: 5.22843
• Sterimol/B4: 5.79939
• Sterimol/L: 24.489

Surface and Volume Properties

• Accessible surface: 781.521
• Positive charged surface: 509.845
• Negative charged surface: 265.732
• Volume: 435.5
• Hydrophobic surface: 583.942
• Hydrophilic surface: 197.579

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 0