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MMsINC code: MMs01474329

Type: Neutral
Formula: C₁₇H₁₇ClN₆O₂S

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1nnnn1-c1ccccc1OCC)C

InChI:

InChI=1/C17H17ClN6O2S/c1-3-26-14-7-5-4-6-13(14)24-17(21-22-23-24)27-11(2)16(25)20-15-9-8-12(18)10-19-15/h4-11H,3H2,1-2H3,(H,19,20,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.016 kcal/mol

Physical Properties
Molecular Weight: 404.882 g/mol	logS: -5.16511	SlogP: 3.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0521302	Sterimol/B1: 2.4161	Sterimol/B2: 2.646	Sterimol/B3: 4.94919
Sterimol/B4: 7.28251	Sterimol/L: 19.8915

Surface and Volume Properties
Accessible surface: 662.344	Positive charged surface: 347.51	Negative charged surface: 281.396	Volume: 351.875
Hydrophobic surface: 510.904	Hydrophilic surface: 151.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.