MMsINC Database Search


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MMsINC code: MMs02188492

Type: Neutral
Formula: C₁₅H₁₄O₃S

SMILES:

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

InChI:

InChI=1/C15H14O3S/c1-10(15(17)18-2)11-5-7-12(8-6-11)14(16)13-4-3-9-19-13/h3-10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7666 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.90933	SlogP: 3.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0679228	Sterimol/B1: 2.08317	Sterimol/B2: 3.23631	Sterimol/B3: 4.95789
Sterimol/B4: 5.81797	Sterimol/L: 15.6939

Surface and Volume Properties
Accessible surface: 501.178	Positive charged surface: 288.995	Negative charged surface: 212.183	Volume: 256.625
Hydrophobic surface: 415.603	Hydrophilic surface: 85.575

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.