MMsINC Database Search


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MMsINC code: MMs02232097

Type: Neutral
Formula: C₁₂H₁₄O₄S

SMILES:

S(CCC(=O)CO)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C12H14O4S/c1-16-12(15)9-2-4-11(5-3-9)17-7-6-10(14)8-13/h2-5,13H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.715 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -2.79874	SlogP: 1.5168	Reactive groups: 1

Topological Properties
Globularity: 0.0108552	Sterimol/B1: 2.37479	Sterimol/B2: 2.3768	Sterimol/B3: 2.57205
Sterimol/B4: 6.50216	Sterimol/L: 16.8477

Surface and Volume Properties
Accessible surface: 496.492	Positive charged surface: 323.512	Negative charged surface: 172.979	Volume: 234.5
Hydrophobic surface: 332.92	Hydrophilic surface: 163.572

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

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Ions/Tautomers related molecules: no related molecules available.