MMsINC Database Search


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MMsINC code: MMs00381940

Type: Neutral
Formula: C₂₀H₁₄N₂OS

SMILES:

s1cccc1\C=C(/C(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14N2OS/c23-19(14-7-2-1-3-8-14)16(13-15-9-6-12-24-15)20-21-17-10-4-5-11-18(17)22-20/h1-13H,(H,21,22)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.067 kcal/mol

Physical Properties
Molecular Weight: 330.411 g/mol	logS: -5.79919	SlogP: 5.0479	Reactive groups: 1

Topological Properties
Globularity: 0.183728	Sterimol/B1: 2.98296	Sterimol/B2: 5.02009	Sterimol/B3: 5.23111
Sterimol/B4: 7.19428	Sterimol/L: 13.4745

Surface and Volume Properties
Accessible surface: 559.649	Positive charged surface: 289.221	Negative charged surface: 270.428	Volume: 310.25
Hydrophobic surface: 502.103	Hydrophilic surface: 57.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.