PUBCHEM-ZINC00968221

MMsINC code: MMs02746119

• Type: Ionized
• Formula: C₃H₅O₃S-
• SMILES: SCC(O)C(=O)[O-]
• InChI: InChI=1/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=17.6566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.136 g/mol
• logS: -0.63275
• SlogP: -1.973
• Reactive groups: 1

Topological Properties

• Globularity: 0.186342
• Sterimol/B1: 2.57347
• Sterimol/B2: 2.66732
• Sterimol/B3: 3.26767
• Sterimol/B4: 4.01329
• Sterimol/L: 8.82711

Surface and Volume Properties

• Accessible surface: 261.179
• Positive charged surface: 117.203
• Negative charged surface: 143.975
• Volume: 95.625
• Hydrophobic surface: 80.5525
• Hydrophilic surface: 180.6265

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1