MMsINC Database Search


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MMsINC code: MMs03849528

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(C)c1ccc(cc1)-c1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9485 kcal/mol

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

Topological Properties
Globularity: 0.0067037	Sterimol/B1: 2.0852	Sterimol/B2: 2.37522	Sterimol/B3: 2.37545
Sterimol/B4: 6.91071	Sterimol/L: 16.5053

Surface and Volume Properties
Accessible surface: 496.102	Positive charged surface: 264.977	Negative charged surface: 220.054	Volume: 252
Hydrophobic surface: 413.604	Hydrophilic surface: 82.498

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.