MMsINC Database Search


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MMsINC code: MMs01613911

Type: Neutral
Formula: C₁₉H₁₇ClN₄S

SMILES:

Clc1cc(ccc1)C=1N(\N=C(\C)/c2ccncc2)/C(/SC=1)=N/CC=C

InChI:

InChI=1/C19H17ClN4S/c1-3-9-22-19-24(23-14(2)15-7-10-21-11-8-15)18(13-25-19)16-5-4-6-17(20)12-16/h3-8,10-13H,1,9H2,2H3/b22-19-,23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.17 kcal/mol

Physical Properties
Molecular Weight: 368.892 g/mol	logS: -4.74456	SlogP: 5.0484	Reactive groups: 0

Topological Properties
Globularity: 0.179557	Sterimol/B1: 2.20806	Sterimol/B2: 5.72769	Sterimol/B3: 6.37147
Sterimol/B4: 6.41183	Sterimol/L: 15.7532

Surface and Volume Properties
Accessible surface: 626.13	Positive charged surface: 334.06	Negative charged surface: 292.071	Volume: 347.125
Hydrophobic surface: 500.152	Hydrophilic surface: 125.978

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.