MMsINC Database Search


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MMsINC code: MMs02464657

Type: Tautomer
Formula: C₂₁H₂₄N₄S

SMILES:

S(Cc1nc2c(cc1)cccc2)CCN\C(=N/Cc1ccccc1)\NC

InChI:

InChI=1/C21H24N4S/c1-22-21(24-15-17-7-3-2-4-8-17)23-13-14-26-16-19-12-11-18-9-5-6-10-20(18)25-19/h2-12H,13-16H2,1H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.044 kcal/mol

Physical Properties
Molecular Weight: 364.517 g/mol	logS: -4.96824	SlogP: 4.366	Reactive groups: 0

Topological Properties
Globularity: 0.0405482	Sterimol/B1: 2.50575	Sterimol/B2: 4.36686	Sterimol/B3: 4.57169
Sterimol/B4: 5.8187	Sterimol/L: 22.0807

Surface and Volume Properties
Accessible surface: 685.017	Positive charged surface: 441.169	Negative charged surface: 238.517	Volume: 368.5
Hydrophobic surface: 570.604	Hydrophilic surface: 114.413

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02464656
NCID-ZINC05464230