MMsINC Database Search


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MMsINC code: MMs02589297

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S\1\C(=C\c2ccccc2)\C(=O)N/C/1=N/c1ccc(OC)cc1

InChI:

InChI=1/C17H14N2O2S/c1-21-14-9-7-13(8-10-14)18-17-19-16(20)15(22-17)11-12-5-3-2-4-6-12/h2-11H,1H3,(H,18,19,20)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7132 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -5.05967	SlogP: 3.5868	Reactive groups: 0

Topological Properties
Globularity: 0.0524434	Sterimol/B1: 2.5264	Sterimol/B2: 2.85397	Sterimol/B3: 3.73333
Sterimol/B4: 8.53262	Sterimol/L: 13.811

Surface and Volume Properties
Accessible surface: 548.784	Positive charged surface: 328.104	Negative charged surface: 220.68	Volume: 287.875
Hydrophobic surface: 427.913	Hydrophilic surface: 120.871

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.