PUBCHEM-ZINC00664691

MMsINC code: MMs02723101

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NC2CCCC2)cc1
• InChI: InChI=1/C21H26N2O4S/c1-16(17-7-3-2-4-8-17)23-28(25,26)20-13-11-19(12-14-20)27-15-21(24)22-18-9-5-6-10-18/h2-4,7-8,11-14,16,18,23H,5-6,9-10,15H2,1H3,(H,22,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=56.964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -4.49684
• SlogP: 3.2592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0412795
• Sterimol/B1: 2.94126
• Sterimol/B2: 4.2924
• Sterimol/B3: 4.89761
• Sterimol/B4: 6.12432
• Sterimol/L: 21.0659

Surface and Volume Properties

• Accessible surface: 696.721
• Positive charged surface: 420.923
• Negative charged surface: 275.799
• Volume: 380.5
• Hydrophobic surface: 553.946
• Hydrophilic surface: 142.775

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1