MMsINC Database Search


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MMsINC code: MMs01313038

Type: Neutral
Formula: C₁₉H₁₇ClN₄S

SMILES:

Clc1cc(ccc1)C=1N(NC(=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/h3-8,10-13,23H,1-2,9H2/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.25 kcal/mol

Physical Properties
Molecular Weight: 368.892 g/mol	logS: -4.45823	SlogP: 4.7997	Reactive groups: 1

Topological Properties
Globularity: 0.189136	Sterimol/B1: 3.86716	Sterimol/B2: 5.08288	Sterimol/B3: 5.29422
Sterimol/B4: 7.43144	Sterimol/L: 14.3825

Surface and Volume Properties
Accessible surface: 588.484	Positive charged surface: 293.701	Negative charged surface: 294.783	Volume: 345.375
Hydrophobic surface: 426.223	Hydrophilic surface: 162.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.