PUBCHEM-ZINC03051389

MMsINC code: MMs02986579

• Type: Neutral
• Formula: C₁₈H₁₉NO₆S
• SMILES: S(=O)(=O)(N(CCCC(O)=O)c1ccccc1C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C18H19NO6S/c1-13-8-10-14(11-9-13)26(24,25)19(12-4-7-17(20)21)16-6-3-2-5-15(16)18(22)23/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,21)(H,22,23)

Potential Energy
Epot(MMFF94)=68.5083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.417 g/mol
• logS: -3.64515
• SlogP: 2.75332
• Reactive groups: 0

Topological Properties

• Globularity: 0.119897
• Sterimol/B1: 3.52537
• Sterimol/B2: 4.4339
• Sterimol/B3: 4.55776
• Sterimol/B4: 7.52877
• Sterimol/L: 15.5521

Surface and Volume Properties

• Accessible surface: 590.149
• Positive charged surface: 335.524
• Negative charged surface: 254.625
• Volume: 333.625
• Hydrophobic surface: 394.732
• Hydrophilic surface: 195.417

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1