SIAL-ZINC02166662

MMsINC code: MMs03914020

• Type: Ionized
• Formula: C₃H₅N₂O₂S-
• SMILES: S=C(NCC(=O)[O-])N
• InChI: InChI=1/C3H6N2O2S/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)/p-1

Potential Energy
Epot(MMFF94)=-5.23819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.151 g/mol
• logS: -1.00168
• SlogP: -2.4305
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302826
• Sterimol/B1: 2.37605
• Sterimol/B2: 2.37784
• Sterimol/B3: 3.86006
• Sterimol/B4: 4.03864
• Sterimol/L: 9.95333

Surface and Volume Properties

• Accessible surface: 287.316
• Positive charged surface: 138.141
• Negative charged surface: 149.174
• Volume: 108.75
• Hydrophobic surface: 39.6995
• Hydrophilic surface: 247.6165

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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