PUBCHEM-ZINC06411517

MMsINC code: MMs03714718

• Type: Ionized
• Formula: C₈H₁₄NO₄S-
• SMILES: S(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC
• InChI: InChI=1/C8H15NO4S/c1-2-14-4-3-9(5-7(10)11)6-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=47.8503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.269 g/mol
• logS: -1.29571
• SlogP: -3.8758
• Reactive groups: 0

Topological Properties

• Globularity: 0.0837291
• Sterimol/B1: 2.84036
• Sterimol/B2: 3.34013
• Sterimol/B3: 4.25589
• Sterimol/B4: 5.5623
• Sterimol/L: 13.1466

Surface and Volume Properties

• Accessible surface: 431.022
• Positive charged surface: 250.036
• Negative charged surface: 180.986
• Volume: 200.375
• Hydrophobic surface: 195.756
• Hydrophilic surface: 235.266

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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