PUBCHEM-ZINC06546573

MMsINC code: MMs03789826

• Type: Neutral
• Formula: C₂₃H₃₅N₃O₇S
• SMILES: S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccc(O)cc1)C(=O)NCC(OCC)=O)C
• InChI: InChI=1/C23H35N3O7S/c1-6-32-19(28)14-24-20(29)17(11-12-34-5)25-21(30)18(26-22(31)33-23(2,3)4)13-15-7-9-16(27)10-8-15/h7-10,17-18,27H,6,11-14H2,1-5H3,(H,24,29)(H,25,30)(H,26,31)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=108.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.613 g/mol
• logS: -4.56315
• SlogP: 1.74517
• Reactive groups: 1

Topological Properties

• Globularity: 0.0760216
• Sterimol/B1: 3.90672
• Sterimol/B2: 6.41997
• Sterimol/B3: 6.50845
• Sterimol/B4: 6.90346
• Sterimol/L: 21.0129

Surface and Volume Properties

• Accessible surface: 819.821
• Positive charged surface: 530.674
• Negative charged surface: 289.147
• Volume: 470.125
• Hydrophobic surface: 515.958
• Hydrophilic surface: 303.863

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0