MMsINC Database Search


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MMsINC code: MMs01291464

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(CC(=O)NCc1occc1)c1c2ncccc2ccc1

InChI:

InChI=1/C16H14N2O2S/c19-15(18-10-13-6-3-9-20-13)11-21-14-7-1-4-12-5-2-8-17-16(12)14/h1-9H,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7797 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.68686	SlogP: 3.5027	Reactive groups: 0

Topological Properties
Globularity: 0.0179426	Sterimol/B1: 2.53462	Sterimol/B2: 3.01719	Sterimol/B3: 3.46289
Sterimol/B4: 6.94702	Sterimol/L: 18.1379

Surface and Volume Properties
Accessible surface: 550.933	Positive charged surface: 308.728	Negative charged surface: 236.669	Volume: 278.5
Hydrophobic surface: 436.27	Hydrophilic surface: 114.663

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.