MMsINC Database Search


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MMsINC code: MMs00516273

Type: Tautomer
Formula: C₂₁H₁₄N₄S

SMILES:

s1cccc1-c1nc2n(N=C(C(=N2)c2ccccc2)c2ccccc2)c1

InChI:

InChI=1/C21H14N4S/c1-3-8-15(9-4-1)19-20(16-10-5-2-6-11-16)24-25-14-17(22-21(25)23-19)18-12-7-13-26-18/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.905 kcal/mol

Physical Properties
Molecular Weight: 354.437 g/mol	logS: -7.1809	SlogP: 4.9984	Reactive groups: 0

Topological Properties
Globularity: 0.0275928	Sterimol/B1: 2.77154	Sterimol/B2: 2.88448	Sterimol/B3: 3.53604
Sterimol/B4: 8.69067	Sterimol/L: 17.0915

Surface and Volume Properties
Accessible surface: 595.687	Positive charged surface: 303.658	Negative charged surface: 292.029	Volume: 332.75
Hydrophobic surface: 506.318	Hydrophilic surface: 89.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00516272
CHEMBLOCK-ZINC01097737