BACHEM-ZINC04095907

MMsINC code: MMs00484638

• Type: Ionized
• Formula: C₃H₆NO₆S-
• SMILES: S(OCC([NH3+])C(=O)[O-])(=O)(=O)[O-]
• InChI: InChI=1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-30.007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.148 g/mol
• logS: 0.13957
• SlogP: -4.1764
• Reactive groups: 0

Topological Properties

• Globularity: 0.165941
• Sterimol/B1: 2.4935
• Sterimol/B2: 3.03659
• Sterimol/B3: 3.05338
• Sterimol/B4: 4.44912
• Sterimol/L: 9.94432

Surface and Volume Properties

• Accessible surface: 307.379
• Positive charged surface: 127.997
• Negative charged surface: 179.382
• Volume: 122.375
• Hydrophobic surface: 55.5079
• Hydrophilic surface: 251.8711

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 5
• 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