NCID-ZINC04696696

MMsINC code: MMs02394200

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₅S
• SMILES: S1CC(NC1C(NC(=O)c1ccccc1)C(OCC)=O)C(O)=O
• InChI: InChI=1/C15H18N2O5S/c1-2-22-15(21)11(13-16-10(8-23-13)14(19)20)17-12(18)9-6-4-3-5-7-9/h3-7,10-11,13,16H,2,8H2,1H3,(H,17,18)(H,19,20)/t10-,11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=74.9907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.384 g/mol
• logS: -3.05062
• SlogP: 0.4638
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941996
• Sterimol/B1: 2.47849
• Sterimol/B2: 3.22697
• Sterimol/B3: 3.89149
• Sterimol/B4: 11.6026
• Sterimol/L: 14.287

Surface and Volume Properties

• Accessible surface: 586.87
• Positive charged surface: 352.221
• Negative charged surface: 234.649
• Volume: 302.25
• Hydrophobic surface: 370.949
• Hydrophilic surface: 215.921

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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