ANALYTICONDISCOVERY-ZINC04222298

MMsINC code: MMs00030729

• Type: Neutral
• Formula: C₃₁H₄₃N₃O₄S
• SMILES: s1c2c(nc1NC(=O)C1CCCCC1)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C31H43N3O4S/c1-30-15-14-25(36)31(2,19-35)24(30)17-23-27(32-29(39-23)33-28(38)21-12-8-5-9-13-21)22(30)16-26(37)34(3)18-20-10-6-4-7-11-20/h4,6-7,10-11,21-22,24-25,35-36H,5,8-9,12-19H2,1-3H3,(H,32,33,38)/t22-,24+,25-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=207.695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.768 g/mol
• logS: -6.12184
• SlogP: 5.39247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621701
• Sterimol/B1: 2.64761
• Sterimol/B2: 4.94232
• Sterimol/B3: 5.83045
• Sterimol/B4: 6.7859
• Sterimol/L: 19.4084

Surface and Volume Properties

• Accessible surface: 776.267
• Positive charged surface: 559.029
• Negative charged surface: 217.238
• Volume: 532.875
• Hydrophobic surface: 610.431
• Hydrophilic surface: 165.836

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0