NCID-ZINC05368837

MMsINC code: MMs02455097

• Type: Ionized
• Formula: C₄H₇NO₈S₂-2
• SMILES: S(=O)(=O)([O-])C(S(=O)(=O)[O-])NC(OCC)=O
• InChI: InChI=1/C4H9NO8S2/c1-2-13-3(6)5-4(14(7,8)9)15(10,11)12/h4H,2H2,1H3,(H,5,6)(H,7,8,9)(H,10,11,12)/p-2

Potential Energy
Epot(MMFF94)=34.8217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.231 g/mol
• logS: 0.21223
• SlogP: -1.8935
• Reactive groups: 0

Topological Properties

• Globularity: 0.0987881
• Sterimol/B1: 3.12541
• Sterimol/B2: 3.87302
• Sterimol/B3: 3.99372
• Sterimol/B4: 4.52748
• Sterimol/L: 12.6395

Surface and Volume Properties

• Accessible surface: 403.148
• Positive charged surface: 151.44
• Negative charged surface: 251.708
• Volume: 171.875
• Hydrophobic surface: 117.395
• Hydrophilic surface: 285.753

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 6
• 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