PUBCHEM-ZINC00337382

MMsINC code: MMs02658206

• Type: Neutral
• 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)=38.9562 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: 0.0150233
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.3755
• Sterimol/B3: 3.57949
• Sterimol/B4: 3.68191
• Sterimol/L: 10.5456

Surface and Volume Properties

• Accessible surface: 313.508
• Positive charged surface: 157.249
• Negative charged surface: 156.259
• Volume: 130.625
• Hydrophobic surface: 284.761
• Hydrophilic surface: 28.747

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