PUBCHEM-ZINC04760633

MMsINC code: MMs03167110

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)N)C)C
• InChI: InChI=1/C16H23N3O4S/c1-11(14(17)20)18-15(21)13(8-9-24-2)19-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=48.6161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.443 g/mol
• logS: -3.57982
• SlogP: 1.2909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549085
• Sterimol/B1: 2.13918
• Sterimol/B2: 3.90291
• Sterimol/B3: 5.00767
• Sterimol/B4: 8.76801
• Sterimol/L: 18.4333

Surface and Volume Properties

• Accessible surface: 651.378
• Positive charged surface: 390.938
• Negative charged surface: 260.439
• Volume: 333.375
• Hydrophobic surface: 405.818
• Hydrophilic surface: 245.56

Pharmacophoric Properties

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