PUBCHEM-ZINC00337382

MMsINC code: MMs02658207

• Type: Tautomer
• Formula: C₆H₇NOS
• SMILES: s1cccc1\C=[N+](/[O-])\C
• InChI: InChI=1/C6H7NOS/c1-7(8)5-6-3-2-4-9-6/h2-5H,1H3/b7-5+

Potential Energy
Epot(MMFF94)=61.3622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.194 g/mol
• logS: -1.62572
• SlogP: 1.3071
• Reactive groups: 0

Topological Properties

• Globularity: 0.021138
• Sterimol/B1: 2.37516
• Sterimol/B2: 2.37523
• Sterimol/B3: 2.5322
• Sterimol/B4: 4.68924
• Sterimol/L: 10.2362

Surface and Volume Properties

• Accessible surface: 307.379
• Positive charged surface: 145.662
• Negative charged surface: 161.718
• Volume: 128.75
• Hydrophobic surface: 262.179
• Hydrophilic surface: 45.2

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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