MMsINC Database Search


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MMsINC code: MMs02791613

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(C)c1ccc(cc1)-c1ccccc1C(OC)=O

InChI:

InChI=1/C15H14O2S/c1-17-15(16)14-6-4-3-5-13(14)11-7-9-12(18-2)10-8-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9087 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -5.21439	SlogP: 3.8621	Reactive groups: 0

Topological Properties
Globularity: 0.0844366	Sterimol/B1: 2.31998	Sterimol/B2: 3.21109	Sterimol/B3: 3.48884
Sterimol/B4: 8.56401	Sterimol/L: 14.3711

Surface and Volume Properties
Accessible surface: 485.745	Positive charged surface: 294.665	Negative charged surface: 188.291	Volume: 251.875
Hydrophobic surface: 422.671	Hydrophilic surface: 63.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.