IFLAB-ZINC01802839

MMsINC code: MMs01986943

• Type: Ionized
• Formula: C₄H₅O₂S₃-
• SMILES: S1CSCSC1C(=O)[O-]
• InChI: InChI=1/C4H6O2S3/c5-3(6)4-8-1-7-2-9-4/h4H,1-2H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=32.3532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.28 g/mol
• logS: -2.26304
• SlogP: 0.1906
• Reactive groups: 0

Topological Properties

• Globularity: 0.167609
• Sterimol/B1: 2.40678
• Sterimol/B2: 2.82257
• Sterimol/B3: 3.06085
• Sterimol/B4: 5.16085
• Sterimol/L: 9.46743

Surface and Volume Properties

• Accessible surface: 307.473
• Positive charged surface: 118.886
• Negative charged surface: 188.587
• Volume: 136
• Hydrophobic surface: 83.1101
• Hydrophilic surface: 224.3629

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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