MAYBRIDGE-ZINC00165137

MMsINC code: MMs02144916

• Type: Ionized
• Formula: C₇H₃O₂S₂-
• SMILES: s1c2sccc2cc1C(=O)[O-]
• InChI: InChI=1/C7H4O2S2/c8-6(9)5-3-4-1-2-10-7(4)11-5/h1-3H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=22.8528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.231 g/mol
• logS: -3.68633
• SlogP: 1.3263
• Reactive groups: 0

Topological Properties

• Globularity: 1.38883e-08
• Sterimol/B1: 2.18463
• Sterimol/B2: 2.18545
• Sterimol/B3: 2.54544
• Sterimol/B4: 4.82307
• Sterimol/L: 11.0304

Surface and Volume Properties

• Accessible surface: 317.815
• Positive charged surface: 89.164
• Negative charged surface: 222.798
• Volume: 142.25
• Hydrophobic surface: 228.656
• Hydrophilic surface: 89.159

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