PUBCHEM-ZINC05567230

MMsINC code: MMs03308913

• Type: Neutral
• Formula: C₉H₁₄NO₆S₂+
• SMILES: S(O)(=O)(=O)CCc1cc[n+](cc1)CCS(O)(=O)=O
• InChI: InChI=1/C9H13NO6S2/c11-17(12,13)7-3-9-1-4-10(5-2-9)6-8-18(14,15)16/h1-2,4-5H,3,6-8H2,(H-,11,12,13,14,15,16)/p+1

Potential Energy
Epot(MMFF94)=5.4008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.344 g/mol
• logS: -0.07249
• SlogP: -1.57283
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440506
• Sterimol/B1: 2.43096
• Sterimol/B2: 2.74496
• Sterimol/B3: 3.12119
• Sterimol/B4: 4.81365
• Sterimol/L: 16.8755

Surface and Volume Properties

• Accessible surface: 495.057
• Positive charged surface: 266.927
• Negative charged surface: 228.13
• Volume: 229.625
• Hydrophobic surface: 214.14
• Hydrophilic surface: 280.917

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• 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