ACROSORGANICS-ZINC01744569

MMsINC code: MMs00011796

• Type: Ionized
• Formula: C₃H₅O₃S-
• SMILES: S(=O)(=O)([O-])CC=C
• InChI: InChI=1/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=26.7075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.136 g/mol
• logS: -0.17884
• SlogP: -0.2824
• Reactive groups: 0

Topological Properties

• Globularity: 0.182873
• Sterimol/B1: 2.94159
• Sterimol/B2: 3.18122
• Sterimol/B3: 3.37278
• Sterimol/B4: 3.39198
• Sterimol/L: 9.00471

Surface and Volume Properties

• Accessible surface: 266.523
• Positive charged surface: 106.488
• Negative charged surface: 160.035
• Volume: 94.375
• Hydrophobic surface: 99.3299
• Hydrophilic surface: 167.1931

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