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MMsINC code: MMs00219145

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC)-c2cccnc2)ccc1C

InChI:

InChI=1/C18H18ClN5OS/c1-3-24-17(13-5-4-8-20-10-13)22-23-18(24)26-11-16(25)21-14-7-6-12(2)15(19)9-14/h4-10H,3,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8154 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.14645	SlogP: 4.31902	Reactive groups: 0

Topological Properties
Globularity: 0.00986307	Sterimol/B1: 2.27247	Sterimol/B2: 2.47356	Sterimol/B3: 3.36109
Sterimol/B4: 6.86569	Sterimol/L: 21.3675

Surface and Volume Properties
Accessible surface: 641.34	Positive charged surface: 376.83	Negative charged surface: 264.511	Volume: 349.375
Hydrophobic surface: 496.077	Hydrophilic surface: 145.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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.