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MMsINC code: MMs00649550

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1cc(ccc1)-c1nnc(SCC(=O)Nc2ncccc2)n1CC

InChI:

InChI=1/C17H16ClN5OS/c1-2-23-16(12-6-5-7-13(18)10-12)21-22-17(23)25-11-15(24)20-14-8-3-4-9-19-14/h3-10H,2,11H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.084 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -6.29724	SlogP: 4.0106	Reactive groups: 0

Topological Properties
Globularity: 0.00959913	Sterimol/B1: 2.15807	Sterimol/B2: 2.51195	Sterimol/B3: 3.44777
Sterimol/B4: 6.8398	Sterimol/L: 20.35

Surface and Volume Properties
Accessible surface: 621.636	Positive charged surface: 341.135	Negative charged surface: 280.501	Volume: 331.875
Hydrophobic surface: 477.379	Hydrophilic surface: 144.257

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.