MMsINC Database Search


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MMsINC code: MMs00498071

Type: Neutral
Formula: C₁₉H₁₆N₂S

SMILES:

S(Cc1cc2c(cc1)cccc2)Cc1[nH]c2c(n1)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7898 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -6.24762	SlogP: 5.6823	Reactive groups: 0

Topological Properties
Globularity: 0.0664774	Sterimol/B1: 2.46673	Sterimol/B2: 3.3128	Sterimol/B3: 5.10601
Sterimol/B4: 5.25911	Sterimol/L: 18.1388

Surface and Volume Properties
Accessible surface: 583.967	Positive charged surface: 321.046	Negative charged surface: 251.85	Volume: 299.875
Hydrophobic surface: 499.917	Hydrophilic surface: 84.05

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00498072
CHEMBLOCK-ZINC00104909