MMsINC Database Search


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MMsINC code: MMs01689213

Type: Neutral
Formula: C₁₇H₁₆OS

SMILES:

s1cccc1\C=C\1/CCc2c(cc(cc2C)C)C/1=O

InChI:

InChI=1/C17H16OS/c1-11-8-12(2)15-6-5-13(17(18)16(15)9-11)10-14-4-3-7-19-14/h3-4,7-10H,5-6H2,1-2H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8079 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -5.10685	SlogP: 4.57741	Reactive groups: 1

Topological Properties
Globularity: 0.0519735	Sterimol/B1: 2.08738	Sterimol/B2: 2.68537	Sterimol/B3: 4.00464
Sterimol/B4: 7.87997	Sterimol/L: 13.9218

Surface and Volume Properties
Accessible surface: 488.936	Positive charged surface: 282.47	Negative charged surface: 206.467	Volume: 265.375
Hydrophobic surface: 475.3	Hydrophilic surface: 13.636

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.