PUBCHEM-ZINC05850605

MMsINC code: MMs03416515

• Type: Neutral
• Formula: C₇H₁₃NO₆S
• SMILES: S(O)(=O)(=O)C1CC(C(O)=O)C(O)C(N)C1
• InChI: InChI=1/C7H13NO6S/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11/h3-6,9H,1-2,8H2,(H,10,11)(H,12,13,14)/t3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=16.3074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 239.248 g/mol
• logS: 0.59539
• SlogP: -2.1401
• Reactive groups: 0

Topological Properties

• Globularity: 0.246352
• Sterimol/B1: 3.15749
• Sterimol/B2: 3.52259
• Sterimol/B3: 3.52388
• Sterimol/B4: 5.37263
• Sterimol/L: 11.1074

Surface and Volume Properties

• Accessible surface: 386.586
• Positive charged surface: 230.615
• Negative charged surface: 155.971
• Volume: 182.625
• Hydrophobic surface: 101.337
• Hydrophilic surface: 285.249

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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