NCID-ZINC01724833

MMsINC code: MMs02348760

• Type: Neutral
• Formula: C₇H₅S₃-
• SMILES: SC(=S)c1ccccc1[S-]
• InChI: InChI=1/C7H6S3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=32.8262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.315 g/mol
• logS: -5.13927
• SlogP: 2.1977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789763
• Sterimol/B1: 2.42903
• Sterimol/B2: 3.42729
• Sterimol/B3: 4.08866
• Sterimol/B4: 6.41474
• Sterimol/L: 10.2123

Surface and Volume Properties

• Accessible surface: 350.089
• Positive charged surface: 102.161
• Negative charged surface: 247.928
• Volume: 161.625
• Hydrophobic surface: 172.432
• Hydrophilic surface: 177.657

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 1
• 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