PUBCHEM-ZINC05411549

MMsINC code: MMs03260511

• Type: Ionized
• Formula: C₄H₅N₂O₂S-
• SMILES: [S-]CC1NC(=O)NC1=O
• InChI: InChI=1/C4H6N2O2S/c7-3-2(1-9)5-4(8)6-3/h2,9H,1H2,(H2,5,6,7,8)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-11.7045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.162 g/mol
• logS: -1.26274
• SlogP: -1.2587
• Reactive groups: 0

Topological Properties

• Globularity: 0.15093
• Sterimol/B1: 2.5323
• Sterimol/B2: 3.46941
• Sterimol/B3: 3.70577
• Sterimol/B4: 3.93204
• Sterimol/L: 9.49148

Surface and Volume Properties

• Accessible surface: 294.88
• Positive charged surface: 137.236
• Negative charged surface: 157.643
• Volume: 117.125
• Hydrophobic surface: 60.8658
• Hydrophilic surface: 234.0142

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1