ANALYTICONDISCOVERY-ZINC04221733

MMsINC code: MMs00030103

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₇S
• SMILES: S(CC(=O)N1CCC(NC(=O)COC)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(O)=O
• InChI: InChI=1/C22H30N4O7S/c1-33-11-18(27)24-15-7-8-26(19(28)12-34-13-20(29)30)17(10-15)22(32)25-16(21(23)31)9-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H2,23,31)(H,24,27)(H,25,32)(H,29,30)/t15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=161.355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.569 g/mol
• logS: -3.79293
• SlogP: -0.86083
• Reactive groups: 0

Topological Properties

• Globularity: 0.105225
• Sterimol/B1: 2.35411
• Sterimol/B2: 2.38596
• Sterimol/B3: 5.63079
• Sterimol/B4: 12.8564
• Sterimol/L: 18.3285

Surface and Volume Properties

• Accessible surface: 791.125
• Positive charged surface: 545.032
• Negative charged surface: 246.092
• Volume: 445.75
• Hydrophobic surface: 503.662
• Hydrophilic surface: 287.463

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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