NCID-ZINC01596944

MMsINC code: MMs02250883

• Type: Ionized
• Formula: C₄H₆NO₂S₂-
• SMILES: S(C(=S)NCC(=O)[O-])C
• InChI: InChI=1/C4H7NO2S2/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=12.0241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.229 g/mol
• logS: -2.3022
• SlogP: -1.0262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0300428
• Sterimol/B1: 2.37941
• Sterimol/B2: 2.38221
• Sterimol/B3: 3.30729
• Sterimol/B4: 4.51284
• Sterimol/L: 11.7154

Surface and Volume Properties

• Accessible surface: 328.886
• Positive charged surface: 137.991
• Negative charged surface: 190.895
• Volume: 134.75
• Hydrophobic surface: 118.201
• Hydrophilic surface: 210.685

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