MMsINC Database Search


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MMsINC code: MMs00364004

Type: Neutral
Formula: C₁₆H₁₆OS

SMILES:

s1cccc1C(=O)\C=C\c1c(cc(cc1C)C)C

InChI:

InChI=1/C16H16OS/c1-11-9-12(2)14(13(3)10-11)6-7-15(17)16-5-4-8-18-16/h4-10H,1-3H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5171 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -5.19194	SlogP: 4.56946	Reactive groups: 1

Topological Properties
Globularity: 0.0524287	Sterimol/B1: 2.71872	Sterimol/B2: 3.07875	Sterimol/B3: 3.73288
Sterimol/B4: 5.89821	Sterimol/L: 15.7353

Surface and Volume Properties
Accessible surface: 499.449	Positive charged surface: 256.828	Negative charged surface: 242.622	Volume: 261.375
Hydrophobic surface: 463.862	Hydrophilic surface: 35.587

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.