OAKWOOD-ZINC02583422

MMsINC code: MMs02547130

• Type: Neutral
• Formula: C₆H₇NO₂S
• SMILES: s1ccnc1CCC(O)=O
• InChI: InChI=1/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)

Potential Energy
Epot(MMFF94)=1.5737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.193 g/mol
• logS: 0.00088
• SlogP: 1.16027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863357
• Sterimol/B1: 2.26219
• Sterimol/B2: 2.87295
• Sterimol/B3: 3.13151
• Sterimol/B4: 4.2455
• Sterimol/L: 11.7418

Surface and Volume Properties

• Accessible surface: 333.606
• Positive charged surface: 195.836
• Negative charged surface: 137.77
• Volume: 136.75
• Hydrophobic surface: 221.377
• Hydrophilic surface: 112.229

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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