MMsINC Database Search


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MMsINC code: MMs00061986

Type: Tautomer
Formula: C₁₆H₁₄N₄S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9134 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -5.34115	SlogP: 4.3675	Reactive groups: 0

Topological Properties
Globularity: 0.0416466	Sterimol/B1: 1.969	Sterimol/B2: 3.81803	Sterimol/B3: 4.09268
Sterimol/B4: 7.14816	Sterimol/L: 17.9064

Surface and Volume Properties
Accessible surface: 543.807	Positive charged surface: 329.366	Negative charged surface: 214.441	Volume: 279.875
Hydrophobic surface: 440.42	Hydrophilic surface: 103.387

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:

MMs00061985
ASINEX-ZINC00037801