ACROSORGANICS-ZINC02567980

MMsINC code: MMs00014520

• Type: Neutral
• Formula: C₇H₉NO₂S
• SMILES: S(=O)(=O)(N)c1ccccc1C
• InChI: InChI=1/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

Potential Energy
Epot(MMFF94)=8.1052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.22 g/mol
• logS: -1.77196
• SlogP: 0.64242
• Reactive groups: 0

Topological Properties

• Globularity: 0.114566
• Sterimol/B1: 2.34254
• Sterimol/B2: 3.12239
• Sterimol/B3: 3.1457
• Sterimol/B4: 6.07479
• Sterimol/L: 9.95494

Surface and Volume Properties

• Accessible surface: 331.664
• Positive charged surface: 166.848
• Negative charged surface: 164.817
• Volume: 148.625
• Hydrophobic surface: 211.309
• Hydrophilic surface: 120.355

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