ASINEX-ZINC00802382

MMsINC code: MMs00170788

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₅S
• SMILES: S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCC2OCCC2)cc1
• InChI: InChI=1/C21H26N2O5S/c1-16(17-6-3-2-4-7-17)23-29(25,26)20-11-9-18(10-12-20)28-15-21(24)22-14-19-8-5-13-27-19/h2-4,6-7,9-12,16,19,23H,5,8,13-15H2,1H3,(H,22,24)/t16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=65.8641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.514 g/mol
• logS: -4.23594
• SlogP: 2.4956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341349
• Sterimol/B1: 2.52784
• Sterimol/B2: 4.73149
• Sterimol/B3: 5.44114
• Sterimol/B4: 5.7598
• Sterimol/L: 22.5106

Surface and Volume Properties

• Accessible surface: 722.947
• Positive charged surface: 446.541
• Negative charged surface: 276.406
• Volume: 390.25
• Hydrophobic surface: 560.457
• Hydrophilic surface: 162.49

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1