PUBCHEM-ZINC02046902

MMsINC code: MMs02865176

• Type: Neutral
• Formula: C₁₄H₁₉NO₆S
• SMILES: S(=O)(=O)(NCC(C(CC)C(O)=O)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C14H19NO6S/c1-3-11(13(16)17)12(14(18)19)8-15-22(20,21)10-6-4-9(2)5-7-10/h4-7,11-12,15H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=8.0211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.373 g/mol
• logS: -2.04385
• SlogP: 1.08492
• Reactive groups: 0

Topological Properties

• Globularity: 0.128778
• Sterimol/B1: 2.30185
• Sterimol/B2: 2.83499
• Sterimol/B3: 5.39663
• Sterimol/B4: 7.65774
• Sterimol/L: 14.1188

Surface and Volume Properties

• Accessible surface: 541.328
• Positive charged surface: 308.324
• Negative charged surface: 233.004
• Volume: 288.5
• Hydrophobic surface: 294.873
• Hydrophilic surface: 246.455

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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