MMsINC Database Search


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MMsINC code: MMs02462571

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

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

InChI:

InChI=1/C15H14OS/c1-13-7-9-15(10-8-13)17(16)12-11-14-5-3-2-4-6-14/h2-12H,1H3/b12-11-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8348 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.18944	SlogP: 3.77352	Reactive groups: 0

Topological Properties
Globularity: 0.0615472	Sterimol/B1: 3.02263	Sterimol/B2: 3.50793	Sterimol/B3: 3.69161
Sterimol/B4: 4.09908	Sterimol/L: 15.3475

Surface and Volume Properties
Accessible surface: 478.544	Positive charged surface: 262.827	Negative charged surface: 215.717	Volume: 241.625
Hydrophobic surface: 450.462	Hydrophilic surface: 28.082

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.