NCID-ZINC04538335

MMsINC code: MMs02390789

• Type: Ionized
• Formula: C₃H₃N₂O₃S₂-
• SMILES: s1ccnc1NS(=O)(=O)[O-]
• InChI: InChI=1/C3H4N2O3S2/c6-10(7,8)5-3-4-1-2-9-3/h1-2H,(H,4,5)(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=-35.1692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.2 g/mol
• logS: -0.67513
• SlogP: 0.0152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487356
• Sterimol/B1: 2.42931
• Sterimol/B2: 3.04801
• Sterimol/B3: 3.04823
• Sterimol/B4: 4.64025
• Sterimol/L: 10.4371

Surface and Volume Properties

• Accessible surface: 306.065
• Positive charged surface: 110.219
• Negative charged surface: 195.846
• Volume: 120.25
• Hydrophobic surface: 145.751
• Hydrophilic surface: 160.314

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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