MMsINC Database Search


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MMsINC code: MMs01993278

Type: Tautomer
Formula: C₁₆H₁₄N₄S

SMILES:

S(Cc1nc2n(c1)C=CC=C2)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H14N4S/c1-11-5-6-13-14(8-11)19-16(18-13)21-10-12-9-20-7-3-2-4-15(20)17-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1124 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -5.0533	SlogP: 4.12402	Reactive groups: 0

Topological Properties
Globularity: 0.0356544	Sterimol/B1: 2.39873	Sterimol/B2: 3.87346	Sterimol/B3: 4.01387
Sterimol/B4: 5.84839	Sterimol/L: 18.4502

Surface and Volume Properties
Accessible surface: 554.771	Positive charged surface: 313.167	Negative charged surface: 241.605	Volume: 277.75
Hydrophobic surface: 430.681	Hydrophilic surface: 124.09

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs01993277
IFLAB-ZINC02685786