ENAMINE-ZINC00164402

MMsINC code: MMs01225982

• Type: Neutral
• Formula: C₈H₇NO₂S
• SMILES: S(=O)(=O)(N)C#Cc1ccccc1
• InChI: InChI=1/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)

Potential Energy
Epot(MMFF94)=4.89448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.215 g/mol
• logS: -2.53973
• SlogP: 0.284108
• Reactive groups: 0

Topological Properties

• Globularity: 0.03993
• Sterimol/B1: 2.64933
• Sterimol/B2: 3.59527
• Sterimol/B3: 3.59743
• Sterimol/B4: 3.7698
• Sterimol/L: 12.6004

Surface and Volume Properties

• Accessible surface: 380.754
• Positive charged surface: 167.023
• Negative charged surface: 213.731
• Volume: 159.125
• Hydrophobic surface: 231.891
• Hydrophilic surface: 148.863

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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