NCID-ZINC01603231

MMsINC code: MMs02255964

• Type: Neutral
• Formula: C₅H₆N₂O₂S₂
• SMILES: s1c(SCC(O)=O)cnc1N
• InChI: InChI=1/C5H6N2O2S2/c6-5-7-1-4(11-5)10-2-3(8)9/h1H,2H2,(H2,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=9.2097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.247 g/mol
• logS: -1.90563
• SlogP: 0.902
• Reactive groups: 0

Topological Properties

• Globularity: 0.00974728
• Sterimol/B1: 2.37299
• Sterimol/B2: 2.37613
• Sterimol/B3: 2.56016
• Sterimol/B4: 4.96007
• Sterimol/L: 12.7472

Surface and Volume Properties

• Accessible surface: 356.51
• Positive charged surface: 210.903
• Negative charged surface: 145.607
• Volume: 150.125
• Hydrophobic surface: 120.269
• Hydrophilic surface: 236.241

Pharmacophoric Properties

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