PUBCHEM-ZINC03650780

MMsINC code: MMs03033947

• Type: Ionized
• Formula: C₄H₅O₂S₂-
• SMILES: S(C(=S)C)CC(=O)[O-]
• InChI: InChI=1/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=23.2759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.214 g/mol
• logS: -2.48666
• SlogP: -0.1832
• Reactive groups: 0

Topological Properties

• Globularity: 0.089551
• Sterimol/B1: 2.54283
• Sterimol/B2: 2.81251
• Sterimol/B3: 3.30921
• Sterimol/B4: 5.10627
• Sterimol/L: 9.56019

Surface and Volume Properties

• Accessible surface: 305.892
• Positive charged surface: 102.299
• Negative charged surface: 203.593
• Volume: 122.875
• Hydrophobic surface: 108.217
• Hydrophilic surface: 197.675

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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