NCID-ZINC01671059

MMsINC code: MMs02307059

• Type: Ionized
• Formula: C₃H₄NO₂S₂-
• SMILES: SC(=S)NCC(=O)[O-]
• InChI: InChI=1/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)/p-1

Potential Energy
Epot(MMFF94)=6.88137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.202 g/mol
• logS: -2.29878
• SlogP: -1.4594
• Reactive groups: 0

Topological Properties

• Globularity: 0.0311247
• Sterimol/B1: 2.37648
• Sterimol/B2: 2.37696
• Sterimol/B3: 3.61812
• Sterimol/B4: 3.95944
• Sterimol/L: 10.2378

Surface and Volume Properties

• Accessible surface: 299.44
• Positive charged surface: 103.267
• Negative charged surface: 196.172
• Volume: 116.5
• Hydrophobic surface: 60.9394
• Hydrophilic surface: 238.5006

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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