IBS-ZINC02451433

MMsINC code: MMs01868523

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₄S
• SMILES: S(=O)(=O)(NC(C(=O)N1CC2CCCCC2(O)CC1)c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C24H30N2O4S/c1-18-10-12-21(13-11-18)31(29,30)25-22(19-7-3-2-4-8-19)23(27)26-16-15-24(28)14-6-5-9-20(24)17-26/h2-4,7-8,10-13,20,22,25,28H,5-6,9,14-17H2,1H3/t20-,22+,24-/m1/s1

Potential Energy
Epot(MMFF94)=82.5915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.58 g/mol
• logS: -5.02503
• SlogP: 3.26372
• Reactive groups: 0

Topological Properties

• Globularity: 0.219564
• Sterimol/B1: 2.45846
• Sterimol/B2: 3.31548
• Sterimol/B3: 5.29567
• Sterimol/B4: 9.45068
• Sterimol/L: 14.5401

Surface and Volume Properties

• Accessible surface: 643.635
• Positive charged surface: 405.778
• Negative charged surface: 237.857
• Volume: 417
• Hydrophobic surface: 522.277
• Hydrophilic surface: 121.358

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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