NCID-ZINC05707242

MMsINC code: MMs02488088

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₆S
• SMILES: S(C(c1ccccc1)c1ccccc1)CC(NC(=O)CNC(OC(C)(C)C)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C25H31N3O6S/c1-25(2,3)34-24(33)27-14-20(29)28-19(23(32)26-15-21(30)31)16-35-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,29)(H,30,31)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=114.384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.604 g/mol
• logS: -5.69022
• SlogP: 2.815
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563789
• Sterimol/B1: 4.22103
• Sterimol/B2: 4.31635
• Sterimol/B3: 6.27498
• Sterimol/B4: 10.9803
• Sterimol/L: 20.1588

Surface and Volume Properties

• Accessible surface: 852.047
• Positive charged surface: 528.313
• Negative charged surface: 323.734
• Volume: 473
• Hydrophobic surface: 554.585
• Hydrophilic surface: 297.462

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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