NCID-ZINC05847934

MMsINC code: MMs02507130

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₅S
• SMILES: S(CCC(NC=O)C(=O)N\C(=C/C(C)C)\C(=O)NC(Cc1ccccc1)C(OC)=O)C
• InChI: InChI=1/C22H31N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,12,14-15,17,19H,10-11,13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/b18-12-/t17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=130.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.572 g/mol
• logS: -5.04489
• SlogP: 1.41067
• Reactive groups: 0

Topological Properties

• Globularity: 0.124861
• Sterimol/B1: 2.10249
• Sterimol/B2: 3.89292
• Sterimol/B3: 7.93572
• Sterimol/B4: 8.87495
• Sterimol/L: 18.5725

Surface and Volume Properties

• Accessible surface: 772.8
• Positive charged surface: 517.702
• Negative charged surface: 255.098
• Volume: 435
• Hydrophobic surface: 549.175
• Hydrophilic surface: 223.625

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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