MMsINC Database Search


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MMsINC code: MMs02368132

Type: Neutral
Formula: C₁₂H₁₄O₄S

SMILES:

S(C(=O)C(O)c1ccccc1)CCC(OC)=O

InChI:

InChI=1/C12H14O4S/c1-16-10(13)7-8-17-12(15)11(14)9-5-3-2-4-6-9/h2-6,11,14H,7-8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5013 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -2.82518	SlogP: 1.6384	Reactive groups: 1

Topological Properties
Globularity: 0.0768968	Sterimol/B1: 3.44906	Sterimol/B2: 3.53924	Sterimol/B3: 4.11451
Sterimol/B4: 5.16035	Sterimol/L: 15.1697

Surface and Volume Properties
Accessible surface: 486.4	Positive charged surface: 303.464	Negative charged surface: 182.937	Volume: 234.625
Hydrophobic surface: 348.961	Hydrophilic surface: 137.439

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

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Ions/Tautomers related molecules: no related molecules available.