ACROSORGANICS-ZINC02022078

MMsINC code: MMs00012406

• Type: Ionized
• Formula: C₃H₇O₃S-
• SMILES: S(=O)(=O)([O-])CCC
• InChI: InChI=1/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=5.57731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.152 g/mol
• logS: -0.21159
• SlogP: -0.0584
• Reactive groups: 0

Topological Properties

• Globularity: 0.172182
• Sterimol/B1: 2.74628
• Sterimol/B2: 2.84629
• Sterimol/B3: 3.04296
• Sterimol/B4: 3.045
• Sterimol/L: 9.03235

Surface and Volume Properties

• Accessible surface: 269.707
• Positive charged surface: 128.224
• Negative charged surface: 141.483
• Volume: 99.375
• Hydrophobic surface: 131.962
• Hydrophilic surface: 137.745

Pharmacophoric Properties

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