ANALYTICONDISCOVERY-ZINC03839247

MMsINC code: MMs00026468

• Type: Neutral
• Formula: C₂₅H₂₆N₄O₅S
• SMILES: s1cccc1CC(=O)NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)\C=C\C(=O)N1CCOCC1
• InChI: InChI=1/C25H26N4O5S/c30-22(14-18-2-1-11-35-18)26-17-13-21-24(32)27-20-5-3-16(12-19(20)25(33)29(21)15-17)4-6-23(31)28-7-9-34-10-8-28/h1-6,11-12,17,21H,7-10,13-15H2,(H,26,30)(H,27,32)/b6-4+/t17-,21-/m0/s1

Potential Energy
Epot(MMFF94)=147.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.572 g/mol
• logS: -4.77261
• SlogP: 1.51417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0184063
• Sterimol/B1: 2.29156
• Sterimol/B2: 3.32263
• Sterimol/B3: 4.2489
• Sterimol/B4: 8.89664
• Sterimol/L: 24.0816

Surface and Volume Properties

• Accessible surface: 792.911
• Positive charged surface: 505.772
• Negative charged surface: 287.139
• Volume: 446.125
• Hydrophobic surface: 611.602
• Hydrophilic surface: 181.309

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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