ANALYTICONDISCOVERY-ZINC03841020

MMsINC code: MMs00027843

• Type: Neutral
• Formula: C₂₆H₃₅N₃O₃S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)NC1CC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H35N3O3S/c1-25-11-10-21(31)26(2,15-30)20(25)13-19-23(18(25)12-22(32)28-17-8-9-17)29-24(33-19)27-14-16-6-4-3-5-7-16/h3-7,17-18,20-21,30-31H,8-15H2,1-2H3,(H,27,29)(H,28,32)/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=192.94 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.65 g/mol
• logS: -4.52006
• SlogP: 4.10577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669493
• Sterimol/B1: 2.33668
• Sterimol/B2: 5.01433
• Sterimol/B3: 5.22691
• Sterimol/B4: 7.40232
• Sterimol/L: 19.3259

Surface and Volume Properties

• Accessible surface: 747.775
• Positive charged surface: 507.993
• Negative charged surface: 239.782
• Volume: 450.375
• Hydrophobic surface: 536.39
• Hydrophilic surface: 211.385

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: 0