ASINEX-ZINC04892457

MMsINC code: MMs00396391

• Type: Neutral
• Formula: C₁₅H₁₉NO₆S
• SMILES: [SH](O)(=O)(C)C1C(N(CCCC(O)=O)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C15H19NO6S/c1-23(21,22)14-12(10-6-3-2-4-7-10)16(15(20)13(14)19)9-5-8-11(17)18/h2-4,6-7,12,14,23H,5,8-9H2,1H3,(H,17,18)(H,21,22)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=280.831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.384 g/mol
• logS: -2.47234
• SlogP: 0.0217
• Reactive groups: 0

Topological Properties

• Globularity: 0.133614
• Sterimol/B1: 2.85547
• Sterimol/B2: 3.41715
• Sterimol/B3: 4.27113
• Sterimol/B4: 8.21023
• Sterimol/L: 14.6998

Surface and Volume Properties

• Accessible surface: 525.634
• Positive charged surface: 314.18
• Negative charged surface: 211.454
• Volume: 292.875
• Hydrophobic surface: 293.208
• Hydrophilic surface: 232.426

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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