MMsINC Database Search


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MMsINC code: MMs02162119

Type: Neutral
Formula: C₁₈H₁₄O₂S

SMILES:

S(\C=C\C(=O)c1ccccc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C18H14O2S/c19-17(15-7-3-1-4-8-15)11-13-21-14-12-18(20)16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1762 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -5.32606	SlogP: 4.5128	Reactive groups: 1

Topological Properties
Globularity: 1.36996e-07	Sterimol/B1: 2.18409	Sterimol/B2: 2.18591	Sterimol/B3: 3.43983
Sterimol/B4: 4.39947	Sterimol/L: 20.39

Surface and Volume Properties
Accessible surface: 574.204	Positive charged surface: 250.374	Negative charged surface: 323.83	Volume: 292.625
Hydrophobic surface: 466.765	Hydrophilic surface: 107.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.