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MMsINC code: MMs03869338

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₅S

SMILES:

Clc1n(nc(C)c1\C=N\NC(=S)NCC=C)Cc1ccc(Cl)cc1

InChI:

InChI=1/C16H17Cl2N5S/c1-3-8-19-16(24)21-20-9-14-11(2)22-23(15(14)18)10-12-4-6-13(17)7-5-12/h3-7,9H,1,8,10H2,2H3,(H2,19,21,24)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5352 kcal/mol

Physical Properties
Molecular Weight: 382.319 g/mol	logS: -5.33395	SlogP: 3.79702	Reactive groups: 0

Topological Properties
Globularity: 0.082476	Sterimol/B1: 2.13708	Sterimol/B2: 3.93752	Sterimol/B3: 4.64503
Sterimol/B4: 9.87736	Sterimol/L: 15.703

Surface and Volume Properties
Accessible surface: 638.061	Positive charged surface: 313.627	Negative charged surface: 324.434	Volume: 342.875
Hydrophobic surface: 440.469	Hydrophilic surface: 197.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.