MMsINC Database Search


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MMsINC code: MMs02732121

Type: Neutral
Formula: C₁₇H₁₄OS

SMILES:

S1CC\C(=C\c2ccccc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C17H14OS/c18-17-14(12-13-6-2-1-3-7-13)10-11-19-16-9-5-4-8-15(16)17/h1-9,12H,10-11H2/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0563 kcal/mol

Physical Properties
Molecular Weight: 266.364 g/mol	logS: -5.02526	SlogP: 4.4487	Reactive groups: 1

Topological Properties
Globularity: 0.174344	Sterimol/B1: 3.92833	Sterimol/B2: 3.99501	Sterimol/B3: 4.76787
Sterimol/B4: 5.47155	Sterimol/L: 12.2235

Surface and Volume Properties
Accessible surface: 469.287	Positive charged surface: 259.799	Negative charged surface: 209.489	Volume: 260.5
Hydrophobic surface: 409.682	Hydrophilic surface: 59.605

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.