MMsINC Database Search


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MMsINC code: MMs01957069

Type: Neutral
Formula: C₁₈H₁₃ClN₄S

SMILES:

Clc1ccccc1CSc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H13ClN4S/c19-16-9-5-4-6-13(16)11-24-18-15-10-22-23(17(15)20-12-21-18)14-7-2-1-3-8-14/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.57 kcal/mol

Physical Properties
Molecular Weight: 352.849 g/mol	logS: -6.88768	SlogP: 5.0276	Reactive groups: 0

Topological Properties
Globularity: 0.0357453	Sterimol/B1: 3.55713	Sterimol/B2: 4.11638	Sterimol/B3: 4.36224
Sterimol/B4: 4.39605	Sterimol/L: 19.272

Surface and Volume Properties
Accessible surface: 590.518	Positive charged surface: 315.904	Negative charged surface: 268.59	Volume: 316.625
Hydrophobic surface: 500.617	Hydrophilic surface: 89.901

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.