NANOSIN-ZINC02030332

MMsINC code: MMs02202012

• Type: Ionized
• Formula: C₄H₄NO₃S₂-
• SMILES: s1cnc(C)c1S(=O)(=O)[O-]
• InChI: InChI=1/C4H5NO3S2/c1-3-4(9-2-5-3)10(6,7)8/h2H,1H3,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=9.94076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.212 g/mol
• logS: -1.00075
• SlogP: 0.35562
• Reactive groups: 0

Topological Properties

• Globularity: 0.115203
• Sterimol/B1: 2.02868
• Sterimol/B2: 3.05123
• Sterimol/B3: 3.05225
• Sterimol/B4: 6.18945
• Sterimol/L: 8.58126

Surface and Volume Properties

• Accessible surface: 306.04
• Positive charged surface: 122.377
• Negative charged surface: 183.662
• Volume: 128.875
• Hydrophobic surface: 149.362
• Hydrophilic surface: 156.678

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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