PUBCHEM-ZINC03130413

MMsINC code: MMs02998448

• Type: Ionized
• Formula: C₇H₁₃O₄S-
• SMILES: S(=O)(=O)(CCCC)CCC(=O)[O-]
• InChI: InChI=1/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-2.84204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.243 g/mol
• logS: -0.88412
• SlogP: -0.6587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487921
• Sterimol/B1: 3.07297
• Sterimol/B2: 3.07341
• Sterimol/B3: 3.19578
• Sterimol/B4: 3.64937
• Sterimol/L: 14.3797

Surface and Volume Properties

• Accessible surface: 394.844
• Positive charged surface: 227.456
• Negative charged surface: 167.388
• Volume: 173.125
• Hydrophobic surface: 216.171
• Hydrophilic surface: 178.673

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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