MMsINC Database Search


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MMsINC code: MMs02598657

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₅S

SMILES:

Clc1cc(Cl)ccc1CSc1nnc(n1\N=C\c1cccnc1)C

InChI:

InChI=1/C16H13Cl2N5S/c1-11-21-22-16(23(11)20-9-12-3-2-6-19-8-12)24-10-13-4-5-14(17)7-15(13)18/h2-9H,10H2,1H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0151 kcal/mol

Physical Properties
Molecular Weight: 378.287 g/mol	logS: -5.4783	SlogP: 4.72922	Reactive groups: 0

Topological Properties
Globularity: 0.0845158	Sterimol/B1: 2.53534	Sterimol/B2: 3.62469	Sterimol/B3: 4.56194
Sterimol/B4: 9.15823	Sterimol/L: 16.3254

Surface and Volume Properties
Accessible surface: 626.494	Positive charged surface: 310.656	Negative charged surface: 315.837	Volume: 325.375
Hydrophobic surface: 527.653	Hydrophilic surface: 98.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.