MMsINC Database Search


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MMsINC code: MMs00920239

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5528 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.17738	SlogP: 3.37557	Reactive groups: 0

Topological Properties
Globularity: 0.0298949	Sterimol/B1: 3.36708	Sterimol/B2: 3.61688	Sterimol/B3: 3.62262
Sterimol/B4: 3.90671	Sterimol/L: 19.695

Surface and Volume Properties
Accessible surface: 558.809	Positive charged surface: 283.581	Negative charged surface: 275.228	Volume: 279.875
Hydrophobic surface: 475.899	Hydrophilic surface: 82.91

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.