ANALYTICONDISCOVERY-ZINC03841634

MMsINC code: MMs00028365

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₃S₂
• SMILES: s1c2c(nc1-c1ccsc1)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H31N3O3S2/c1-25-7-5-21(31)26(2,15-30)20(25)11-19-23(29-24(34-19)17-6-9-33-14-17)18(25)10-22(32)28-13-16-4-3-8-27-12-16/h3-4,6,8-9,12,14,18,20-21,30-31H,5,7,10-11,13,15H2,1-2H3,(H,28,32)/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=200.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.684 g/mol
• logS: -4.65075
• SlogP: 4.65497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665783
• Sterimol/B1: 2.54639
• Sterimol/B2: 4.80612
• Sterimol/B3: 5.20366
• Sterimol/B4: 9.39257
• Sterimol/L: 17.7275

Surface and Volume Properties

• Accessible surface: 727.646
• Positive charged surface: 448.013
• Negative charged surface: 279.633
• Volume: 455.875
• Hydrophobic surface: 556.58
• Hydrophilic surface: 171.066

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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