NCID-ZINC04538335

MMsINC code: MMs02390788

• Type: Neutral
• Formula: C₃H₄N₂O₃S₂
• 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)

Potential Energy
Epot(MMFF94)=-40.4088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.208 g/mol
• logS: -0.60361
• SlogP: -0.2079
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544858
• Sterimol/B1: 2.47694
• Sterimol/B2: 2.78767
• Sterimol/B3: 3.11778
• Sterimol/B4: 4.65912
• Sterimol/L: 10.5468

Surface and Volume Properties

• Accessible surface: 312.277
• Positive charged surface: 140.516
• Negative charged surface: 171.762
• Volume: 122.375
• Hydrophobic surface: 147.188
• Hydrophilic surface: 165.089

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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