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MMsINC code: MMs01528928

Type: Neutral
Formula: C₁₄H₁₈ClN₄S+

SMILES:

Clc1ccc(N2C(=NNC2=S)C[NH+]2CCCCC2)cc1

InChI:

InChI=1/C14H17ClN4S/c15-11-4-6-12(7-5-11)19-13(16-17-14(19)20)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0274 kcal/mol

Physical Properties
Molecular Weight: 309.845 g/mol	logS: -4.48037	SlogP: 1.4168	Reactive groups: 0

Topological Properties
Globularity: 0.277633	Sterimol/B1: 2.52999	Sterimol/B2: 4.97992	Sterimol/B3: 5.63357
Sterimol/B4: 6.66766	Sterimol/L: 12.1433

Surface and Volume Properties
Accessible surface: 514.996	Positive charged surface: 297.37	Negative charged surface: 217.626	Volume: 285.875
Hydrophobic surface: 366.897	Hydrophilic surface: 148.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01528929
ENAMINE-ZINC03887765