MMsINC Database Search


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MMsINC code: MMs03545117

Type: Ionized
Formula: C₁₁H₁₃O₄S-

SMILES:

S(C(CO)c1ccccc1)CC(O)C(=O)[O-]

InChI:

InChI=1/C11H14O4S/c12-6-10(8-4-2-1-3-5-8)16-7-9(13)11(14)15/h1-5,9-10,12-13H,6-7H2,(H,14,15)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4019 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -2.20153	SlogP: -0.3405	Reactive groups: 0

Topological Properties
Globularity: 0.120427	Sterimol/B1: 2.63322	Sterimol/B2: 3.58223	Sterimol/B3: 4.00443
Sterimol/B4: 5.03951	Sterimol/L: 14.6187

Surface and Volume Properties
Accessible surface: 446.005	Positive charged surface: 235.712	Negative charged surface: 210.292	Volume: 218.375
Hydrophobic surface: 263.183	Hydrophilic surface: 182.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03545116
PUBCHEM-ZINC06116212