ANALYTICONDISCOVERY-ZINC04147991

MMsINC code: MMs00029249

• Type: Neutral
• Formula: C₂₄H₃₁N₅O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1cccnc1)C(OC)=O)c1ccccc1
• InChI: InChI=1/C24H31N5O6S/c1-17(2)26-24(32)29-13-12-28(36(33,34)19-9-5-4-6-10-19)16-21(29)22(30)27-20(23(31)35-3)14-18-8-7-11-25-15-18/h4-11,15,17,20-21H,12-14,16H2,1-3H3,(H,26,32)(H,27,30)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=106.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.607 g/mol
• logS: -3.16147
• SlogP: 0.77497
• Reactive groups: 0

Topological Properties

• Globularity: 0.138095
• Sterimol/B1: 2.17069
• Sterimol/B2: 3.82468
• Sterimol/B3: 4.9011
• Sterimol/B4: 13.7876
• Sterimol/L: 17.6393

Surface and Volume Properties

• Accessible surface: 795.08
• Positive charged surface: 549.05
• Negative charged surface: 246.03
• Volume: 471.625
• Hydrophobic surface: 646.009
• Hydrophilic surface: 149.071

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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