MMsINC Database Search


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MMsINC code: MMs01358084

Type: Ionized
Formula: C₁₀H₉O₄S-

SMILES:

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

InChI:

InChI=1/C10H10O4S/c11-8(12)6-15-10(14)9(13)7-4-2-1-3-5-7/h1-5,10,14H,6H2,(H,11,12)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.476 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -2.61615	SlogP: -0.3292	Reactive groups: 0

Topological Properties
Globularity: 0.055018	Sterimol/B1: 3.23592	Sterimol/B2: 3.45865	Sterimol/B3: 3.6984
Sterimol/B4: 4.38863	Sterimol/L: 14.1868

Surface and Volume Properties
Accessible surface: 419.639	Positive charged surface: 184.18	Negative charged surface: 235.459	Volume: 196.875
Hydrophobic surface: 231.487	Hydrophilic surface: 188.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01358083
ENAMINE-ZINC03300096