ACROSORGANICS-ZINC03875755

MMsINC code: MMs00016254

• Type: Ionized
• Formula: C₂H₅O₄S-
• SMILES: S(=O)(=O)([O-])CCO
• InChI: InChI=1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=2.84224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.124 g/mol
• logS: 0.51993
• SlogP: -1.4761
• Reactive groups: 0

Topological Properties

• Globularity: 0.189967
• Sterimol/B1: 2.60779
• Sterimol/B2: 3.04166
• Sterimol/B3: 3.04246
• Sterimol/B4: 3.04323
• Sterimol/L: 8.79719

Surface and Volume Properties

• Accessible surface: 255.202
• Positive charged surface: 117.049
• Negative charged surface: 138.153
• Volume: 87.75
• Hydrophobic surface: 84.2278
• Hydrophilic surface: 170.9742

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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