NCID-ZINC05706775

MMsINC code: MMs02487524

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H28N2O5S/c1-13(2)11-16(17(22)20-15(18(23)24)9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=60.5826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.52931
• SlogP: 2.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.112748
• Sterimol/B1: 1.97395
• Sterimol/B2: 3.48456
• Sterimol/B3: 6.14317
• Sterimol/B4: 10.4143
• Sterimol/L: 18.5264

Surface and Volume Properties

• Accessible surface: 713.028
• Positive charged surface: 441.494
• Negative charged surface: 271.534
• Volume: 381.375
• Hydrophobic surface: 484.83
• Hydrophilic surface: 228.198

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