CHEMDIV-ZINC06931381

MMsINC code: MMs01063897

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₃S
• SMILES: S(=O)(=O)(N(CC(=O)Nc1ccccc1C)C)c1cc2c3CCCCc3[nH]c2cc1
• InChI: InChI=1/C22H25N3O3S/c1-15-7-3-5-9-19(15)24-22(26)14-25(2)29(27,28)16-11-12-21-18(13-16)17-8-4-6-10-20(17)23-21/h3,5,7,9,11-13,23H,4,6,8,10,14H2,1-2H3,(H,24,26)

Potential Energy
Epot(MMFF94)=76.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.526 g/mol
• logS: -4.83405
• SlogP: 3.61426
• Reactive groups: 0

Topological Properties

• Globularity: 0.149374
• Sterimol/B1: 3.17759
• Sterimol/B2: 3.98697
• Sterimol/B3: 4.00265
• Sterimol/B4: 10.282
• Sterimol/L: 13.347

Surface and Volume Properties

• Accessible surface: 624.143
• Positive charged surface: 415.482
• Negative charged surface: 205.391
• Volume: 387.25
• Hydrophobic surface: 513.212
• Hydrophilic surface: 110.931

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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