NCID-ZINC05840048

MMsINC code: MMs02505418

• Type: Neutral
• Formula: C₂₂H₃₄N₄O₅S
• SMILES: S(CC(NC(=O)C(NC(=O)N(CC)c1ccccc1)C(C)C)C(=O)NC(C(OC)=O)C)C
• InChI: InChI=1/C22H34N4O5S/c1-7-26(16-11-9-8-10-12-16)22(30)25-18(14(2)3)20(28)24-17(13-32-6)19(27)23-15(4)21(29)31-5/h8-12,14-15,17-18H,7,13H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t15-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=116.966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.603 g/mol
• logS: -4.45256
• SlogP: 1.7726
• Reactive groups: 0

Topological Properties

• Globularity: 0.056371
• Sterimol/B1: 2.5563
• Sterimol/B2: 4.5929
• Sterimol/B3: 6.33226
• Sterimol/B4: 7.29108
• Sterimol/L: 22.7037

Surface and Volume Properties

• Accessible surface: 799.27
• Positive charged surface: 539.396
• Negative charged surface: 259.874
• Volume: 452
• Hydrophobic surface: 607.57
• Hydrophilic surface: 191.7

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0