NCID-ZINC01588725

MMsINC code: MMs02244178

• Type: Ionized
• Formula: C₅H₆NO₂S₂-
• SMILES: s1ccc(C)c1S(=O)([O-])=[NH]
• InChI: InChI=1/C5H6NO2S2/c1-4-2-3-9-5(4)10(6,7)8/h2-3H,1H3,(H-,6,7,8)/q-1

Potential Energy
Epot(MMFF94)=16.5245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.24 g/mol
• logS: -1.76136
• SlogP: 1.02812
• Reactive groups: 0

Topological Properties

• Globularity: 0.107125
• Sterimol/B1: 1.98093
• Sterimol/B2: 3.01391
• Sterimol/B3: 3.43178
• Sterimol/B4: 6.11299
• Sterimol/L: 9.37663

Surface and Volume Properties

• Accessible surface: 319.648
• Positive charged surface: 115.682
• Negative charged surface: 203.966
• Volume: 139.125
• Hydrophobic surface: 218.314
• Hydrophilic surface: 101.334

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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