PUBCHEM-ZINC04114284

MMsINC code: MMs03092338

• Type: Neutral
• Formula: C₅H₇NO₃S₂
• SMILES: s1c(C)c(nc1S(O)(=O)=O)C
• InChI: InChI=1/C5H7NO3S2/c1-3-4(2)10-5(6-3)11(7,8)9/h1-2H3,(H,7,8,9)

Potential Energy
Epot(MMFF94)=33.4386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.247 g/mol
• logS: -1.5331
• SlogP: 0.44094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0538179
• Sterimol/B1: 2.32387
• Sterimol/B2: 3.05928
• Sterimol/B3: 3.06006
• Sterimol/B4: 5.68095
• Sterimol/L: 10.5093

Surface and Volume Properties

• Accessible surface: 350.224
• Positive charged surface: 155.61
• Negative charged surface: 194.614
• Volume: 146.375
• Hydrophobic surface: 205.18
• Hydrophilic surface: 145.044

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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