ENAMINE-ZINC05413186

MMsINC code: MMs01610224

• Type: Neutral
• Formula: C₁₆H₁₉NO₅S
• SMILES: S(C(CC(O)=O)C(O)=O)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C16H19NO5S/c18-14(9-23-13(16(21)22)8-15(19)20)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-13H,3,5,7-9H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=55.3898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.396 g/mol
• logS: -3.29735
• SlogP: 1.93677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352105
• Sterimol/B1: 2.47789
• Sterimol/B2: 2.99878
• Sterimol/B3: 3.51318
• Sterimol/B4: 7.76224
• Sterimol/L: 15.5745

Surface and Volume Properties

• Accessible surface: 576.52
• Positive charged surface: 352.046
• Negative charged surface: 224.474
• Volume: 301.125
• Hydrophobic surface: 347.014
• Hydrophilic surface: 229.506

Pharmacophoric Properties

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