PUBCHEM-ZINC01019592

MMsINC code: MMs02758629

• Type: Neutral
• Formula: C₂₆H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1ccc(cc1)-c1ccccc1)c1ccccc1
• InChI: InChI=1/C26H28N2O3S/c29-26(27-23-12-6-2-7-13-23)20-28(32(30,31)25-14-8-3-9-15-25)24-18-16-22(17-19-24)21-10-4-1-5-11-21/h1,3-5,8-11,14-19,23H,2,6-7,12-13,20H2,(H,27,29)

Potential Energy
Epot(MMFF94)=100.961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.587 g/mol
• logS: -7.19239
• SlogP: 4.9978
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875839
• Sterimol/B1: 2.19283
• Sterimol/B2: 3.47686
• Sterimol/B3: 4.42869
• Sterimol/B4: 12.6037
• Sterimol/L: 17.8648

Surface and Volume Properties

• Accessible surface: 741.149
• Positive charged surface: 433.838
• Negative charged surface: 294.827
• Volume: 432.875
• Hydrophobic surface: 664.67
• Hydrophilic surface: 76.479

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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