NCID-ZINC04809393

MMsINC code: MMs02409368

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-11.7041 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: 0.150965
• Sterimol/B1: 2.53317
• Sterimol/B2: 3.46855
• Sterimol/B3: 3.70578
• Sterimol/B4: 3.93292
• Sterimol/L: 9.49117

Surface and Volume Properties

• Accessible surface: 294.678
• Positive charged surface: 136.637
• Negative charged surface: 158.042
• Volume: 117.125
• Hydrophobic surface: 61.3049
• Hydrophilic surface: 233.3731

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