ANALYTICONDISCOVERY-ZINC05396058

MMsINC code: MMs00035593

• Type: Neutral
• Formula: C₂₄H₃₇N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1ccc(N(C)C)cc1)C
• InChI: InChI=1/C24H37N5O5S/c1-27(2)19-11-9-18(10-12-19)24(32)28-13-14-29(35(3,33)34)21(16-28)23(31)26-20(22(25)30)15-17-7-5-4-6-8-17/h9-12,17,20-21H,4-8,13-16H2,1-3H3,(H2,25,30)(H,26,31)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=160.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.656 g/mol
• logS: -4.83948
• SlogP: 0.7791
• Reactive groups: 0

Topological Properties

• Globularity: 0.154187
• Sterimol/B1: 2.44855
• Sterimol/B2: 4.05282
• Sterimol/B3: 5.54984
• Sterimol/B4: 9.47359
• Sterimol/L: 17.2493

Surface and Volume Properties

• Accessible surface: 761.402
• Positive charged surface: 572.69
• Negative charged surface: 188.711
• Volume: 473.375
• Hydrophobic surface: 593.705
• Hydrophilic surface: 167.697

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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