MMsINC Database Search


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MMsINC code: MMs03692040

Type: Neutral
Formula: C₁₆H₁₅N₂OS+

SMILES:

Sc1[n+](cc([nH]1)-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C16H14N2OS/c1-19-15-10-6-5-9-13(15)14-11-18(16(20)17-14)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6289 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -5.74786	SlogP: 3.2557	Reactive groups: 0

Topological Properties
Globularity: 0.0847846	Sterimol/B1: 2.86637	Sterimol/B2: 2.94089	Sterimol/B3: 4.56132
Sterimol/B4: 7.0392	Sterimol/L: 15.0706

Surface and Volume Properties
Accessible surface: 520.885	Positive charged surface: 327	Negative charged surface: 193.885	Volume: 274.75
Hydrophobic surface: 430.518	Hydrophilic surface: 90.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.