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MMsINC code: MMs01850394

Type: Neutral
Formula: C₁₆H₁₅ClN₆OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2N)-c2ccncc2)c(cc1)C

InChI:

InChI=1/C16H15ClN6OS/c1-10-2-3-12(17)8-13(10)20-14(24)9-25-16-22-21-15(23(16)18)11-4-6-19-7-5-11/h2-8H,9,18H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.976 kcal/mol

Physical Properties
Molecular Weight: 374.856 g/mol	logS: -5.90516	SlogP: 2.74652	Reactive groups: 0

Topological Properties
Globularity: 0.0126674	Sterimol/B1: 2.12324	Sterimol/B2: 2.19637	Sterimol/B3: 3.66269
Sterimol/B4: 7.7696	Sterimol/L: 19.6884

Surface and Volume Properties
Accessible surface: 618.108	Positive charged surface: 342.627	Negative charged surface: 275.481	Volume: 324.375
Hydrophobic surface: 444.646	Hydrophilic surface: 173.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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.