MMsINC Database Search


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MMsINC code: MMs00498072

Type: Tautomer
Formula: C₁₉H₁₇N₂S+

SMILES:

S(Cc1cc2c(cc1)cccc2)Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H16N2S/c1-2-6-16-11-14(9-10-15(16)5-1)12-22-13-19-20-17-7-3-4-8-18(17)21-19/h1-11H,12-13H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2325 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -6.22323	SlogP: 5.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0615893	Sterimol/B1: 2.31584	Sterimol/B2: 3.50776	Sterimol/B3: 5.05939
Sterimol/B4: 5.12435	Sterimol/L: 18.3984

Surface and Volume Properties
Accessible surface: 581.117	Positive charged surface: 345.081	Negative charged surface: 224.965	Volume: 305.25
Hydrophobic surface: 470.73	Hydrophilic surface: 110.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00498071
CHEMBLOCK-ZINC00104909