PUBCHEM-ZINC02043767

MMsINC code: MMs02864154

• Type: Ionized
• Formula: C₄H₅O₃S₃-
• SMILES: S(CC(=O)[O-])C(SCO)=S
• InChI: InChI=1/C4H6O3S3/c5-2-10-4(8)9-1-3(6)7/h5H,1-2H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=12.4457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.279 g/mol
• logS: -3.0301
• SlogP: -0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0794699
• Sterimol/B1: 3.04047
• Sterimol/B2: 3.34585
• Sterimol/B3: 3.75804
• Sterimol/B4: 4.54487
• Sterimol/L: 11.0093

Surface and Volume Properties

• Accessible surface: 353.268
• Positive charged surface: 125.285
• Negative charged surface: 227.983
• Volume: 148
• Hydrophobic surface: 71.1697
• Hydrophilic surface: 282.0983

Pharmacophoric Properties

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