MMsINC Database Search


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MMsINC code: MMs00529712

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)NCCOc1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0471 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.77094	SlogP: 3.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0668135	Sterimol/B1: 2.55387	Sterimol/B2: 2.85827	Sterimol/B3: 4.58196
Sterimol/B4: 6.82215	Sterimol/L: 15.7663

Surface and Volume Properties
Accessible surface: 544.94	Positive charged surface: 309.081	Negative charged surface: 230.324	Volume: 278
Hydrophobic surface: 481.279	Hydrophilic surface: 63.661

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.