MMsINC Database Search


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MMsINC code: MMs00847213

Type: Ionized
Formula: C₁₁H₁₃O₄S-

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)[O-]

InChI:

InChI=1/C11H14O4S/c1-9-2-4-10(5-3-9)8-16(14,15)7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.906 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -2.08174	SlogP: 0.31622	Reactive groups: 0

Topological Properties
Globularity: 0.0583948	Sterimol/B1: 2.38532	Sterimol/B2: 3.64135	Sterimol/B3: 3.64398
Sterimol/B4: 3.65171	Sterimol/L: 15.6131

Surface and Volume Properties
Accessible surface: 453.144	Positive charged surface: 237.384	Negative charged surface: 215.759	Volume: 217
Hydrophobic surface: 304.1	Hydrophilic surface: 149.044

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

search links for this molecule:

Parent related molecule:

MMs00847212
CHEMDIV-ZINC00259882