ANALYTICONDISCOVERY-ZINC03841024

MMsINC code: MMs00027847

• Type: Neutral
• Formula: C₂₆H₃₇N₃O₃S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)NC(C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H37N3O3S/c1-16(2)28-22(32)12-18-23-19(33-24(29-23)27-14-17-8-6-5-7-9-17)13-20-25(18,3)11-10-21(31)26(20,4)15-30/h5-9,16,18,20-21,30-31H,10-15H2,1-4H3,(H,27,29)(H,28,32)/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=180.622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.666 g/mol
• logS: -4.6221
• SlogP: 4.35177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0749817
• Sterimol/B1: 2.63146
• Sterimol/B2: 2.72682
• Sterimol/B3: 4.60811
• Sterimol/B4: 9.62482
• Sterimol/L: 19.2942

Surface and Volume Properties

• Accessible surface: 757.349
• Positive charged surface: 521.265
• Negative charged surface: 236.083
• Volume: 456.625
• Hydrophobic surface: 550.745
• Hydrophilic surface: 206.604

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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