ENAMINE-ZINC03459586

MMsINC code: MMs01456374

• Type: Neutral
• Formula: C₇H₈O₂S₂
• SMILES: s1cccc1CSCC(O)=O
• InChI: InChI=1/C7H8O2S2/c8-7(9)5-10-4-6-2-1-3-11-6/h1-3H,4-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=24.0558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.271 g/mol
• logS: -2.15283
• SlogP: 2.3323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741764
• Sterimol/B1: 2.5149
• Sterimol/B2: 3.26004
• Sterimol/B3: 3.37214
• Sterimol/B4: 4.42944
• Sterimol/L: 13.2475

Surface and Volume Properties

• Accessible surface: 377.537
• Positive charged surface: 191.694
• Negative charged surface: 185.843
• Volume: 162.75
• Hydrophobic surface: 241.436
• Hydrophilic surface: 136.101

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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