PUBCHEM-ZINC01003091

MMsINC code: MMs02754394

• Type: Neutral
• Formula: C₁₅H₁₇NO₄S
• SMILES: S1CC(N(C(=O)C)C1c1cccc(CC=C)c1O)C(O)=O
• InChI: InChI=1/C15H17NO4S/c1-3-5-10-6-4-7-11(13(10)18)14-16(9(2)17)12(8-21-14)15(19)20/h3-4,6-7,12,14,18H,1,5,8H2,2H3,(H,19,20)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=81.3202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.37 g/mol
• logS: -3.24588
• SlogP: 2.26327
• Reactive groups: 0

Topological Properties

• Globularity: 0.116406
• Sterimol/B1: 2.43179
• Sterimol/B2: 2.50536
• Sterimol/B3: 5.15081
• Sterimol/B4: 6.24422
• Sterimol/L: 14.9404

Surface and Volume Properties

• Accessible surface: 510.645
• Positive charged surface: 304.005
• Negative charged surface: 206.64
• Volume: 279.25
• Hydrophobic surface: 301.27
• Hydrophilic surface: 209.375

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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