MMsINC Database Search


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MMsINC code: MMs01982922

Type: Neutral
Formula: C₁₅H₁₄O₃S

SMILES:

s1cccc1C(OC(C(=O)c1ccc(cc1)C)C)=O

InChI:

InChI=1/C15H14O3S/c1-10-5-7-12(8-6-10)14(16)11(2)18-15(17)13-4-3-9-19-13/h3-9,11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9546 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -4.47366	SlogP: 3.48472	Reactive groups: 0

Topological Properties
Globularity: 0.0546213	Sterimol/B1: 2.1738	Sterimol/B2: 3.23211	Sterimol/B3: 4.37519
Sterimol/B4: 5.00698	Sterimol/L: 16.7799

Surface and Volume Properties
Accessible surface: 514.766	Positive charged surface: 248.062	Negative charged surface: 266.704	Volume: 259
Hydrophobic surface: 428.775	Hydrophilic surface: 85.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.