MAYBRIDGE-ZINC04368126

MMsINC code: MMs02171713

• Type: Ionized
• Formula: C₈H₇NOS
• SMILES: S(=O)(CC#N)c1ccccc1
• InChI: InChI=1/C8H7NOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,7H2/t11-/m0/s1

Potential Energy
Epot(MMFF94)=20.7385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.216 g/mol
• logS: -2.05242
• SlogP: 1.31778
• Reactive groups: 0

Topological Properties

• Globularity: 0.0723422
• Sterimol/B1: 2.48541
• Sterimol/B2: 3.47496
• Sterimol/B3: 3.59404
• Sterimol/B4: 3.84676
• Sterimol/L: 12.1947

Surface and Volume Properties

• Accessible surface: 350.014
• Positive charged surface: 191.522
• Negative charged surface: 158.492
• Volume: 154.625
• Hydrophobic surface: 210.578
• Hydrophilic surface: 139.436

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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