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MMsINC code: MMs03306066

Type: Neutral
Formula: C₂₀H₁₄N₂O₂S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)N=C1Nc1ccccc1

InChI:

InChI=1/C20H14N2O2S/c23-19-18(25-20(22-19)21-15-9-5-2-6-10-15)13-16-11-12-17(24-16)14-7-3-1-4-8-14/h1-13H,(H,21,22,23)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1404 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -7.15604	SlogP: 5.029	Reactive groups: 0

Topological Properties
Globularity: 0.00202268	Sterimol/B1: 2.36569	Sterimol/B2: 2.47705	Sterimol/B3: 2.49478
Sterimol/B4: 8.96753	Sterimol/L: 17.4142

Surface and Volume Properties
Accessible surface: 587.941	Positive charged surface: 303.916	Negative charged surface: 284.025	Volume: 322
Hydrophobic surface: 484.27	Hydrophilic surface: 103.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.