NCID-ZINC01720084

MMsINC code: MMs02345076

• Type: Ionized
• Formula: C₈H₁₇NO₄S
• SMILES: S(=O)(=O)([O-])CCC[N+]1(CCOCC1)C
• InChI: InChI=1/C8H17NO4S/c1-9(4-6-13-7-5-9)3-2-8-14(10,11)12/h2-8H2,1H3

Potential Energy
Epot(MMFF94)=46.3783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 223.293 g/mol
• logS: 0.05663
• SlogP: -0.6015
• Reactive groups: 0

Topological Properties

• Globularity: 0.148612
• Sterimol/B1: 1.969
• Sterimol/B2: 3.4328
• Sterimol/B3: 4.24662
• Sterimol/B4: 4.67556
• Sterimol/L: 12.8889

Surface and Volume Properties

• Accessible surface: 405.61
• Positive charged surface: 276.75
• Negative charged surface: 128.86
• Volume: 200
• Hydrophobic surface: 248.355
• Hydrophilic surface: 157.255

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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