PUBCHEM-ZINC02043456

MMsINC code: MMs02864071

• Type: Ionized
• Formula: C₁₁H₁₇NO₅S-2
• SMILES: S1C(C)(C)C(NC1C(C(O)(C)C)C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-2/t5-,6+,7-/m0/s1

Potential Energy
Epot(MMFF94)=65.9765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.325 g/mol
• logS: -1.75429
• SlogP: -2.317
• Reactive groups: 0

Topological Properties

• Globularity: 0.216191
• Sterimol/B1: 2.65327
• Sterimol/B2: 3.3752
• Sterimol/B3: 5.4104
• Sterimol/B4: 5.56855
• Sterimol/L: 11.9377

Surface and Volume Properties

• Accessible surface: 446.594
• Positive charged surface: 230.384
• Negative charged surface: 216.21
• Volume: 242.75
• Hydrophobic surface: 193.405
• Hydrophilic surface: 253.189

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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