NCID-ZINC05409789

MMsINC code: MMs02459748

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₅S
• SMILES: S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C(OC)=O)C
• InChI: InChI=1/C22H31N3O5S/c1-22(2,3)30-21(28)25-18(12-14-13-23-16-9-7-6-8-15(14)16)19(26)24-17(10-11-31-5)20(27)29-4/h6-9,13,17-18,23H,10-12H2,1-5H3,(H,24,26)(H,25,28)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=104.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.572 g/mol
• logS: -4.71522
• SlogP: 3.01457
• Reactive groups: 0

Topological Properties

• Globularity: 0.163422
• Sterimol/B1: 3.2865
• Sterimol/B2: 4.11315
• Sterimol/B3: 6.50366
• Sterimol/B4: 7.8331
• Sterimol/L: 16.1514

Surface and Volume Properties

• Accessible surface: 736.982
• Positive charged surface: 482.134
• Negative charged surface: 251.714
• Volume: 427.75
• Hydrophobic surface: 517.001
• Hydrophilic surface: 219.981

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1