NCID-ZINC05552384

MMsINC code: MMs02474602

• Type: Ionized
• Formula: C₇H₁₄O₃S
• SMILES: [S+](CCC(OC)C(=O)[O-])(C)C
• InChI: InChI=1/C7H14O3S/c1-10-6(7(8)9)4-5-11(2)3/h6H,4-5H2,1-3H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=25.1712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.252 g/mol
• logS: -1.05274
• SlogP: -0.9807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0726794
• Sterimol/B1: 2.49417
• Sterimol/B2: 2.72437
• Sterimol/B3: 3.11681
• Sterimol/B4: 5.38095
• Sterimol/L: 11.4324

Surface and Volume Properties

• Accessible surface: 387.322
• Positive charged surface: 272.652
• Negative charged surface: 114.67
• Volume: 174.125
• Hydrophobic surface: 238.971
• Hydrophilic surface: 148.351

Pharmacophoric Properties

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