NCID-ZINC05706600

MMsINC code: MMs02487313

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCCC)C(O)=O)C
• InChI: InChI=1/C19H28N2O5S/c1-3-4-10-15(17(22)20-16(18(23)24)11-12-27-2)21-19(25)26-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=49.1295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.52931
• SlogP: 3.0605
• Reactive groups: 0

Topological Properties

• Globularity: 0.0670307
• Sterimol/B1: 2.49667
• Sterimol/B2: 2.56984
• Sterimol/B3: 5.39598
• Sterimol/B4: 11.0687
• Sterimol/L: 19.4635

Surface and Volume Properties

• Accessible surface: 724.943
• Positive charged surface: 452.554
• Negative charged surface: 272.389
• Volume: 379.25
• Hydrophobic surface: 493.517
• Hydrophilic surface: 231.426

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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