CHEMBLOCK-ZINC00720768

MMsINC code: MMs00509033

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₃S
• SMILES: S(CC(=O)NCCc1cc(OCC)c(OCC)cc1)c1[nH]c2cccnc2n1
• InChI: InChI=1/C20H24N4O3S/c1-3-26-16-8-7-14(12-17(16)27-4-2)9-11-21-18(25)13-28-20-23-15-6-5-10-22-19(15)24-20/h5-8,10,12H,3-4,9,11,13H2,1-2H3,(H,21,25)(H,22,23,24)

Potential Energy
Epot(MMFF94)=76.9498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.503 g/mol
• logS: -6.16376
• SlogP: 3.20627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0286642
• Sterimol/B1: 2.48529
• Sterimol/B2: 3.32852
• Sterimol/B3: 4.55623
• Sterimol/B4: 8.50323
• Sterimol/L: 23.6814

Surface and Volume Properties

• Accessible surface: 740.916
• Positive charged surface: 508.623
• Negative charged surface: 232.293
• Volume: 380.375
• Hydrophobic surface: 519.158
• Hydrophilic surface: 221.758

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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