NCID-ZINC01588725

MMsINC code: MMs02244177

• Type: Neutral
• Formula: C₅H₇NO₂S₂
• SMILES: s1ccc(C)c1S(=O)(=O)N
• InChI: InChI=1/C5H7NO2S2/c1-4-2-3-9-5(4)10(6,7)8/h2-3H,1H3,(H2,6,7,8)

Potential Energy
Epot(MMFF94)=5.99406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.248 g/mol
• logS: -1.73697
• SlogP: 0.70392
• Reactive groups: 0

Topological Properties

• Globularity: 0.0798125
• Sterimol/B1: 1.969
• Sterimol/B2: 2.52904
• Sterimol/B3: 3.58306
• Sterimol/B4: 6.05937
• Sterimol/L: 9.69756

Surface and Volume Properties

• Accessible surface: 324.564
• Positive charged surface: 139.124
• Negative charged surface: 185.44
• Volume: 140.125
• Hydrophobic surface: 200.363
• Hydrophilic surface: 124.201

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