PUBCHEM-ZINC05113824

MMsINC code: MMs03201945

• Type: Ionized
• Formula: C₇H₁₂NO₅S-
• SMILES: S(CC(O)C(=O)[O-])CCC([NH3+])C(=O)[O-]
• InChI: InChI=1/C7H13NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=28.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.241 g/mol
• logS: -0.7612
• SlogP: -4.4191
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439353
• Sterimol/B1: 2.8092
• Sterimol/B2: 2.97189
• Sterimol/B3: 3.19798
• Sterimol/B4: 4.68556
• Sterimol/L: 14.4151

Surface and Volume Properties

• Accessible surface: 417.282
• Positive charged surface: 231.111
• Negative charged surface: 186.171
• Volume: 184
• Hydrophobic surface: 118.712
• Hydrophilic surface: 298.57

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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