ASINEX-ZINC05006119

MMsINC code: MMs00433934

• Type: Neutral
• Formula: C₁₁H₇NO₄S
• SMILES: s1c(ccc1C(O)=O)-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C11H7NO4S/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)

Potential Energy
Epot(MMFF94)=54.5136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 249.246 g/mol
• logS: -4.34636
• SlogP: 3.0215
• Reactive groups: 0

Topological Properties

• Globularity: 2.03209e-07
• Sterimol/B1: 2.17715
• Sterimol/B2: 2.19285
• Sterimol/B3: 2.58717
• Sterimol/B4: 5.0336
• Sterimol/L: 14.7425

Surface and Volume Properties

• Accessible surface: 427.395
• Positive charged surface: 156.388
• Negative charged surface: 271.007
• Volume: 205
• Hydrophobic surface: 244.353
• Hydrophilic surface: 183.042

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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