ACROSORGANICS-ZINC02140936

MMsINC code: MMs00012874

• Type: Ionized
• Formula: C₅H₃O₅S-
• SMILES: S(=O)(=O)([O-])c1oc(cc1)C=O
• InChI: InChI=1/C5H4O5S/c6-3-4-1-2-5(10-4)11(7,8)9/h1-3H,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=29.5819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.14 g/mol
• logS: -1.57541
• SlogP: -0.0038
• Reactive groups: 1

Topological Properties

• Globularity: 0.0473176
• Sterimol/B1: 2.47993
• Sterimol/B2: 3.05235
• Sterimol/B3: 3.05326
• Sterimol/B4: 5.00504
• Sterimol/L: 10.1

Surface and Volume Properties

• Accessible surface: 313.655
• Positive charged surface: 111.213
• Negative charged surface: 202.442
• Volume: 125
• Hydrophobic surface: 112.943
• Hydrophilic surface: 200.712

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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