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MMsINC code: MMs01757811

Type: Neutral
Formula: C₁₆H₁₅ClN₆OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2nnc(n2N)-c2cccnc2)cc1

InChI:

InChI=1/C16H15ClN6OS/c1-10-7-12(17)4-5-13(10)20-14(24)9-25-16-22-21-15(23(16)18)11-3-2-6-19-8-11/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)=103.778 kcal/mol

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

Topological Properties
Globularity: 0.0113871	Sterimol/B1: 2.12014	Sterimol/B2: 2.18877	Sterimol/B3: 3.23146
Sterimol/B4: 6.58426	Sterimol/L: 21.5505

Surface and Volume Properties
Accessible surface: 615.156	Positive charged surface: 333.137	Negative charged surface: 282.019	Volume: 326.375
Hydrophobic surface: 441.736	Hydrophilic surface: 173.42

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.