NCID-ZINC05461739

MMsINC code: MMs02464013

• Type: Neutral
• Formula: C₂₅H₃₉N₃O₆S
• SMILES: S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(=O)NCC(OC(C)(C)C)=O)C
• InChI: InChI=1/C25H39N3O6S/c1-24(2,3)33-20(29)16-26-21(30)19(15-17-11-9-8-10-12-17)27-22(31)18(13-14-35-7)28-23(32)34-25(4,5)6/h8-12,18-19H,13-16H2,1-7H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=123.811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.668 g/mol
• logS: -5.57952
• SlogP: 2.81817
• Reactive groups: 1

Topological Properties

• Globularity: 0.0309667
• Sterimol/B1: 2.78891
• Sterimol/B2: 4.53172
• Sterimol/B3: 6.14684
• Sterimol/B4: 8.20843
• Sterimol/L: 22.6209

Surface and Volume Properties

• Accessible surface: 850.018
• Positive charged surface: 554.208
• Negative charged surface: 295.81
• Volume: 496.75
• Hydrophobic surface: 599.272
• Hydrophilic surface: 250.746

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: 1
• Oprea's lead like rule: 0