MMsINC Database Search


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MMsINC code: MMs01766075

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₅S

SMILES:

Clc1cc(Cl)ccc1CSc1nnc(n1N)-c1cccnc1

InChI:

InChI=1/C14H11Cl2N5S/c15-11-4-3-10(12(16)6-11)8-22-14-20-19-13(21(14)17)9-2-1-5-18-7-9/h1-7H,8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1621 kcal/mol

Physical Properties
Molecular Weight: 352.249 g/mol	logS: -6.25045	SlogP: 3.9194	Reactive groups: 0

Topological Properties
Globularity: 0.0435642	Sterimol/B1: 2.74885	Sterimol/B2: 3.66689	Sterimol/B3: 4.75796
Sterimol/B4: 4.9037	Sterimol/L: 19.3295

Surface and Volume Properties
Accessible surface: 560.294	Positive charged surface: 271.854	Negative charged surface: 288.44	Volume: 294.5
Hydrophobic surface: 424.98	Hydrophilic surface: 135.314

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

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Ions/Tautomers related molecules: no related molecules available.