MMsINC Database Search


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MMsINC code: MMs02390533

Type: Ionized
Formula: C₁₂H₁₃O₄S-

SMILES:

S1(=O)(=O)CC(CC1)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H14O4S/c13-12(14)11(9-4-2-1-3-5-9)10-6-7-17(15,16)8-10/h1-5,10-11H,6-8H2,(H,13,14)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6893 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -2.08887	SlogP: -0.0452	Reactive groups: 0

Topological Properties
Globularity: 0.194887	Sterimol/B1: 3.31041	Sterimol/B2: 3.56434	Sterimol/B3: 4.04908
Sterimol/B4: 5.93298	Sterimol/L: 12.6099

Surface and Volume Properties
Accessible surface: 435.025	Positive charged surface: 209.323	Negative charged surface: 225.701	Volume: 220.875
Hydrophobic surface: 286.415	Hydrophilic surface: 148.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02390532
NCID-ZINC04537078