NANOSIN-ZINC01510403

MMsINC code: MMs02196593

• Type: Ionized
• Formula: C₇H₇O₂S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=16.5987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.263 g/mol
• logS: -2.77001
• SlogP: 1.2236
• Reactive groups: 0

Topological Properties

• Globularity: 0.080642
• Sterimol/B1: 2.64662
• Sterimol/B2: 3.3318
• Sterimol/B3: 3.35246
• Sterimol/B4: 5.14765
• Sterimol/L: 10.7175

Surface and Volume Properties

• Accessible surface: 355.578
• Positive charged surface: 145.165
• Negative charged surface: 210.413
• Volume: 159.25
• Hydrophobic surface: 225.221
• Hydrophilic surface: 130.357

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