MMsINC Database Search


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MMsINC code: MMs00497467

Type: Tautomer
Formula: C₁₉H₁₆N₂S

SMILES:

s1cccc1-c1nc2c(n1Cc1cc(ccc1)C)cccc2

InChI:

InChI=1/C19H16N2S/c1-14-6-4-7-15(12-14)13-21-17-9-3-2-8-16(17)20-19(21)18-10-5-11-22-18/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6137 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -6.24862	SlogP: 5.38792	Reactive groups: 0

Topological Properties
Globularity: 0.127833	Sterimol/B1: 2.53695	Sterimol/B2: 3.07849	Sterimol/B3: 4.29084
Sterimol/B4: 9.23197	Sterimol/L: 13.0081

Surface and Volume Properties
Accessible surface: 531.88	Positive charged surface: 282.5	Negative charged surface: 249.381	Volume: 302.25
Hydrophobic surface: 501.076	Hydrophilic surface: 30.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00497466
CHEMBLOCK-ZINC00099128