ANALYTICONDISCOVERY-ZINC03841048

MMsINC code: MMs00027869

• Type: Neutral
• Formula: C₂₇H₃₆N₂O₃S
• SMILES: s1c2c(nc1-c1ccccc1)C(CC(=O)NC1CCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H36N2O3S/c1-26-13-12-22(31)27(2,16-30)21(26)15-20-24(29-25(33-20)17-8-4-3-5-9-17)19(26)14-23(32)28-18-10-6-7-11-18/h3-5,8-9,18-19,21-22,30-31H,6-7,10-16H2,1-2H3,(H,28,32)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=202.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.662 g/mol
• logS: -5.44316
• SlogP: 4.67447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615824
• Sterimol/B1: 2.43097
• Sterimol/B2: 4.88139
• Sterimol/B3: 5.17814
• Sterimol/B4: 8.13047
• Sterimol/L: 16.3047

Surface and Volume Properties

• Accessible surface: 691.757
• Positive charged surface: 471.837
• Negative charged surface: 219.92
• Volume: 451.75
• Hydrophobic surface: 545.818
• Hydrophilic surface: 145.939

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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