MMsINC Database Search


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MMsINC code: MMs03493893

Type: Ionized
Formula: C₁₀H₁₁O₄S-

SMILES:

S(=O)(=O)([O-])C\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C10H12O4S/c1-14-10-6-4-9(5-7-10)3-2-8-15(11,12)13/h2-7H,8H2,1H3,(H,11,12,13)/p-1/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6126 kcal/mol

Physical Properties
Molecular Weight: 227.26 g/mol	logS: -2.00671	SlogP: 1.2536	Reactive groups: 0

Topological Properties
Globularity: 0.0296536	Sterimol/B1: 2.71614	Sterimol/B2: 2.96628	Sterimol/B3: 3.38467
Sterimol/B4: 5.30064	Sterimol/L: 15.1436

Surface and Volume Properties
Accessible surface: 432.928	Positive charged surface: 233.112	Negative charged surface: 199.816	Volume: 199.875
Hydrophobic surface: 299.459	Hydrophilic surface: 133.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs03493892
PUBCHEM-ZINC06018152