NANOSIN-ZINC01510403

MMsINC code: MMs02196592

• Type: Neutral
• Formula: C₇H₈O₂S₂
• SMILES: s1ccc(SCC)c1C(O)=O
• InChI: InChI=1/C7H8O2S2/c1-2-10-5-3-4-11-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=16.1102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.271 g/mol
• logS: -2.50956
• SlogP: 2.5583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0251621
• Sterimol/B1: 2.37658
• Sterimol/B2: 2.37715
• Sterimol/B3: 3.22795
• Sterimol/B4: 5.79275
• Sterimol/L: 11.3979

Surface and Volume Properties

• Accessible surface: 359.985
• Positive charged surface: 180.894
• Negative charged surface: 179.091
• Volume: 162
• Hydrophobic surface: 220.651
• Hydrophilic surface: 139.334

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