MMsINC Database Search


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MMsINC code: MMs01226209

Type: Neutral
Formula: C₂₁H₁₇N₃S

SMILES:

s1cccc1-c1nn(cc1\C=N\Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3S/c1-3-8-17(9-4-1)14-22-15-18-16-24(19-10-5-2-6-11-19)23-21(18)20-12-7-13-25-20/h1-13,15-16H,14H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8441 kcal/mol

Physical Properties
Molecular Weight: 343.454 g/mol	logS: -5.4253	SlogP: 5.4863	Reactive groups: 0

Topological Properties
Globularity: 0.0644576	Sterimol/B1: 2.30783	Sterimol/B2: 3.37168	Sterimol/B3: 5.5946
Sterimol/B4: 7.30949	Sterimol/L: 17.2512

Surface and Volume Properties
Accessible surface: 604.774	Positive charged surface: 326.084	Negative charged surface: 278.69	Volume: 339.625
Hydrophobic surface: 550.591	Hydrophilic surface: 54.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01226210
ENAMINE-ZINC00176787