NCID-ZINC05759249

MMsINC code: MMs02495294

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₇S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CNC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C22H32N4O7S/c1-22(2,3)14-6-4-13(5-7-14)19(30)25-12-34-11-16(20(31)24-10-18(28)29)26-17(27)9-8-15(23)21(32)33/h4-7,15-16H,8-12,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,32,33)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=98.3324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.585 g/mol
• logS: -4.35984
• SlogP: 0.2823
• Reactive groups: 0

Topological Properties

• Globularity: 0.114162
• Sterimol/B1: 4.12524
• Sterimol/B2: 5.9062
• Sterimol/B3: 7.52673
• Sterimol/B4: 9.01546
• Sterimol/L: 18.7399

Surface and Volume Properties

• Accessible surface: 847.294
• Positive charged surface: 530.823
• Negative charged surface: 316.472
• Volume: 458
• Hydrophobic surface: 395.127
• Hydrophilic surface: 452.167

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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