MMsINC Database Search


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MMsINC code: MMs02595863

Type: Neutral
Formula: C₁₉H₁₆N₂O₂S

SMILES:

S\1\C(=C/c2ccccc2OCC=C)\C(=O)N/C/1=N\c1ccccc1

InChI:

InChI=1/C19H16N2O2S/c1-2-12-23-16-11-7-6-8-14(16)13-17-18(22)21-19(24-17)20-15-9-4-3-5-10-15/h2-11,13H,1,12H2,(H,20,21,22)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5562 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.5559	SlogP: 4.143	Reactive groups: 0

Topological Properties
Globularity: 0.034078	Sterimol/B1: 3.20066	Sterimol/B2: 3.33012	Sterimol/B3: 4.93885
Sterimol/B4: 6.24372	Sterimol/L: 18.1351

Surface and Volume Properties
Accessible surface: 599.952	Positive charged surface: 334.282	Negative charged surface: 265.67	Volume: 319.25
Hydrophobic surface: 428.881	Hydrophilic surface: 171.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.