PUBCHEM-ZINC06863091

MMsINC code: MMs03881326

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2CCCCC2)CC1)c1cc(ccc1)C(O)=O
• InChI: InChI=1/C19H26N2O5S/c22-18(14-5-2-1-3-6-14)20-16-9-11-21(12-10-16)27(25,26)17-8-4-7-15(13-17)19(23)24/h4,7-8,13-14,16H,1-3,5-6,9-12H2,(H,20,22)(H,23,24)

Potential Energy
Epot(MMFF94)=27.0857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.492 g/mol
• logS: -3.84731
• SlogP: 2.2344
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483435
• Sterimol/B1: 2.87058
• Sterimol/B2: 3.14132
• Sterimol/B3: 5.26601
• Sterimol/B4: 6.14348
• Sterimol/L: 19.4688

Surface and Volume Properties

• Accessible surface: 641.805
• Positive charged surface: 426.129
• Negative charged surface: 215.676
• Volume: 362.25
• Hydrophobic surface: 460.882
• Hydrophilic surface: 180.923

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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