ASINEX-ZINC05177765

MMsINC code: MMs00441279

• Type: Ionized
• Formula: C₇H₅O₄S-
• SMILES: s1cc2OCCOc2c1C(=O)[O-]
• InChI: InChI=1/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=31.6699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.179 g/mol
• logS: -1.671
• SlogP: -0.1172
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818822
• Sterimol/B1: 2.53823
• Sterimol/B2: 2.88895
• Sterimol/B3: 2.95911
• Sterimol/B4: 6.01769
• Sterimol/L: 10.3545

Surface and Volume Properties

• Accessible surface: 328.966
• Positive charged surface: 164.383
• Negative charged surface: 164.584
• Volume: 144.5
• Hydrophobic surface: 219.233
• Hydrophilic surface: 109.733

Pharmacophoric Properties

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