PUBCHEM-ZINC02559700

MMsINC code: MMs02900982

• Type: Neutral
• Formula: C₇H₉NO₂S
• SMILES: s1cnc(C)c1CCC(O)=O
• InChI: InChI=1/C7H9NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=7.97862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.22 g/mol
• logS: -0.63361
• SlogP: 1.46869
• Reactive groups: 0

Topological Properties

• Globularity: 0.10244
• Sterimol/B1: 1.96914
• Sterimol/B2: 2.62583
• Sterimol/B3: 3.06796
• Sterimol/B4: 6.15001
• Sterimol/L: 11.6086

Surface and Volume Properties

• Accessible surface: 349.158
• Positive charged surface: 211.185
• Negative charged surface: 137.973
• Volume: 153.875
• Hydrophobic surface: 204.502
• Hydrophilic surface: 144.656

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