MMsINC Database Search


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MMsINC code: MMs00815358

Type: Neutral
Formula: C₁₆H₁₄OS

SMILES:

S(\C=C/C(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H14OS/c1-13-7-9-15(10-8-13)18-12-11-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4685 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -5.25202	SlogP: 4.48372	Reactive groups: 1

Topological Properties
Globularity: 0.0381127	Sterimol/B1: 3.40627	Sterimol/B2: 3.54166	Sterimol/B3: 3.74717
Sterimol/B4: 4.09954	Sterimol/L: 17.5907

Surface and Volume Properties
Accessible surface: 504.782	Positive charged surface: 264.208	Negative charged surface: 240.574	Volume: 254.875
Hydrophobic surface: 456.698	Hydrophilic surface: 48.084

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.