IBS-ZINC02451431

MMsINC code: MMs01868522

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=74.8797 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: 0.208777
• Sterimol/B1: 2.42628
• Sterimol/B2: 3.56854
• Sterimol/B3: 5.01808
• Sterimol/B4: 11.1484
• Sterimol/L: 14.4189

Surface and Volume Properties

• Accessible surface: 677.759
• Positive charged surface: 428.193
• Negative charged surface: 249.566
• Volume: 417.5
• Hydrophobic surface: 561.334
• Hydrophilic surface: 116.425

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