PUBCHEM-ZINC06035953

MMsINC code: MMs03505693

• Type: Ionized
• Formula: C₄H₇O₂S-
• SMILES: S(C(C(=O)[O-])C)C
• InChI: InChI=1/C4H8O2S/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=26.9201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: -1.16592
• SlogP: -0.5122
• Reactive groups: 0

Topological Properties

• Globularity: 0.149742
• Sterimol/B1: 2.01269
• Sterimol/B2: 2.64876
• Sterimol/B3: 3.20889
• Sterimol/B4: 5.19519
• Sterimol/L: 9.01182

Surface and Volume Properties

• Accessible surface: 282.407
• Positive charged surface: 134.178
• Negative charged surface: 148.229
• Volume: 109.375
• Hydrophobic surface: 140.799
• Hydrophilic surface: 141.608

Pharmacophoric Properties

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