ACROSORGANICS-ZINC01586443

MMsINC code: MMs00009551

• Type: Ionized
• Formula: C₆H₈O₄S-2
• SMILES: S(CCC(=O)[O-])CCC(=O)[O-]
• InChI: InChI=1/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=3.10873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.192 g/mol
• logS: -0.85884
• SlogP: -2.0004
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505104
• Sterimol/B1: 2.50812
• Sterimol/B2: 2.52709
• Sterimol/B3: 2.88096
• Sterimol/B4: 3.8896
• Sterimol/L: 13.2157

Surface and Volume Properties

• Accessible surface: 357.102
• Positive charged surface: 174.184
• Negative charged surface: 182.919
• Volume: 148.5
• Hydrophobic surface: 131.307
• Hydrophilic surface: 225.795

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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