NCID-ZINC01710888

MMsINC code: MMs02338068

• Type: Neutral
• Formula: C₄H₇N₂O₃S+
• SMILES: S(O)(=O)(=O)n1cc[n+](c1)C
• InChI: InChI=1/C4H6N2O3S/c1-5-2-3-6(4-5)10(7,8)9/h2-4H,1H3/p+1

Potential Energy
Epot(MMFF94)=-25.3768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.177 g/mol
• logS: 0.1148
• SlogP: -1.243
• Reactive groups: 0

Topological Properties

• Globularity: 0.066986
• Sterimol/B1: 2.74853
• Sterimol/B2: 2.75953
• Sterimol/B3: 2.86119
• Sterimol/B4: 4.41
• Sterimol/L: 10.0077

Surface and Volume Properties

• Accessible surface: 315.733
• Positive charged surface: 228.94
• Negative charged surface: 86.7925
• Volume: 128.5
• Hydrophobic surface: 111.268
• Hydrophilic surface: 204.465

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• 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