ANALYTICONDISCOVERY-ZINC03840555

MMsINC code: MMs00027376

• Type: Neutral
• Formula: C₂₆H₃₈N₄O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1NCCc1ncccc1)C)C
• InChI: InChI=1/C26H38N4O3S/c1-16(24(32)28-13-14-33-4)19-8-10-26(3)15-20-22(17(2)21(26)23(19)31)30-25(34-20)29-12-9-18-7-5-6-11-27-18/h5-7,11,16-17,19,21,23,31H,8-10,12-15H2,1-4H3,(H,28,32)(H,29,30)/t16-,17-,19-,21+,23-,26-/m0/s1

Potential Energy
Epot(MMFF94)=114.384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.681 g/mol
• logS: -3.90977
• SlogP: 3.64434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0251637
• Sterimol/B1: 2.06716
• Sterimol/B2: 3.43189
• Sterimol/B3: 3.82427
• Sterimol/B4: 7.148
• Sterimol/L: 26.5736

Surface and Volume Properties

• Accessible surface: 819.827
• Positive charged surface: 612.64
• Negative charged surface: 207.187
• Volume: 474.375
• Hydrophobic surface: 656.852
• Hydrophilic surface: 162.975

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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