MMsINC Database Search


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MMsINC code: MMs02172953

Type: Neutral
Formula: C₂₀H₁₄O₂S

SMILES:

s1cccc1C(=O)\C=C(/C(=O)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C20H14O2S/c21-18(19-12-7-13-23-19)14-17(15-8-3-1-4-9-15)20(22)16-10-5-2-6-11-16/h1-14H/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.368 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -5.87902	SlogP: 4.8973	Reactive groups: 1

Topological Properties
Globularity: 0.0620345	Sterimol/B1: 2.52233	Sterimol/B2: 3.45456	Sterimol/B3: 3.73163
Sterimol/B4: 8.04284	Sterimol/L: 16.1191

Surface and Volume Properties
Accessible surface: 543.29	Positive charged surface: 264.274	Negative charged surface: 279.016	Volume: 304
Hydrophobic surface: 495.471	Hydrophilic surface: 47.819

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.