CHEMBRIDGE-ZINC02900800

MMsINC code: MMs00738941

• Type: Ionized
• Formula: C₅H₆N₂O₂S
• SMILES: s1cc[n+](CC(=O)[O-])c1N
• InChI: InChI=1/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-29.3001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.181 g/mol
• logS: -0.70304
• SlogP: -1.3659
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651468
• Sterimol/B1: 2.61756
• Sterimol/B2: 2.73492
• Sterimol/B3: 2.96375
• Sterimol/B4: 5.2128
• Sterimol/L: 9.80237

Surface and Volume Properties

• Accessible surface: 305.259
• Positive charged surface: 165.66
• Negative charged surface: 139.598
• Volume: 127.625
• Hydrophobic surface: 165.07
• Hydrophilic surface: 140.189

Pharmacophoric Properties

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