ENAMINE-ZINC03307954

MMsINC code: MMs01362226

• Type: Neutral
• Formula: C₂₆H₃₄N₂O₅S
• SMILES: S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C26H34N2O5S/c1-5-28(22-11-7-6-8-12-22)34(31,32)24-16-21(15-14-19(24)3)26(30)33-17-25(29)27-23-13-9-10-18(2)20(23)4/h6-8,11-12,14-16,18,20,23H,5,9-10,13,17H2,1-4H3,(H,27,29)/t18-,20+,23+/m1/s1

Potential Energy
Epot(MMFF94)=112.082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.633 g/mol
• logS: -6.35241
• SlogP: 4.30792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606929
• Sterimol/B1: 2.55526
• Sterimol/B2: 6.09945
• Sterimol/B3: 6.27669
• Sterimol/B4: 6.98029
• Sterimol/L: 19.6043

Surface and Volume Properties

• Accessible surface: 785.641
• Positive charged surface: 501.899
• Negative charged surface: 283.742
• Volume: 466.375
• Hydrophobic surface: 617.209
• Hydrophilic surface: 168.432

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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