BACHEM-ZINC02560339

MMsINC code: MMs00483790

• Type: Ionized
• Formula: C₆H₁₀NO₃S-
• SMILES: S(CCC(=O)[O-])CNC(=O)C
• InChI: InChI=1/C6H11NO3S/c1-5(8)7-4-11-3-2-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-15.2135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.216 g/mol
• logS: -0.60606
• SlogP: -1.0468
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644295
• Sterimol/B1: 2.28678
• Sterimol/B2: 2.9709
• Sterimol/B3: 3.29081
• Sterimol/B4: 4.99579
• Sterimol/L: 12.6616

Surface and Volume Properties

• Accessible surface: 375.23
• Positive charged surface: 205.72
• Negative charged surface: 169.51
• Volume: 157.875
• Hydrophobic surface: 178.538
• Hydrophilic surface: 196.692

Pharmacophoric Properties

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