MMsINC Database Search


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MMsINC code: MMs03690653

Type: Neutral
Formula: C₁₆H₁₅N₂OS+

SMILES:

Sc1[n+](cc([nH]1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H14N2OS/c1-19-14-9-7-13(8-10-14)18-11-15(17-16(18)20)12-5-3-2-4-6-12/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)=78.1475 kcal/mol

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

Topological Properties
Globularity: 0.0250261	Sterimol/B1: 2.84726	Sterimol/B2: 3.12628	Sterimol/B3: 3.22224
Sterimol/B4: 6.9713	Sterimol/L: 16.9553

Surface and Volume Properties
Accessible surface: 528.129	Positive charged surface: 320.781	Negative charged surface: 207.348	Volume: 274.5
Hydrophobic surface: 419.832	Hydrophilic surface: 108.297

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.