NCID-ZINC01596942

MMsINC code: MMs02250880

• Type: Ionized
• Formula: C₅H₇O₂S₃-
• SMILES: S(CC(=O)[O-])C(SCC)=S
• InChI: InChI=1/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=15.7899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.307 g/mol
• logS: -3.85435
• SlogP: 0.5075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638918
• Sterimol/B1: 2.9389
• Sterimol/B2: 3.2826
• Sterimol/B3: 3.31551
• Sterimol/B4: 5.99444
• Sterimol/L: 11.9568

Surface and Volume Properties

• Accessible surface: 374.089
• Positive charged surface: 145.542
• Negative charged surface: 228.546
• Volume: 160.75
• Hydrophobic surface: 132.566
• Hydrophilic surface: 241.523

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