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MMsINC code: MMs01664811

Type: Neutral
Formula: C₁₉H₂₁ClN₄S+2

SMILES:

Clc1ccc(cc1)-c1scc(n1)C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C19H19ClN4S/c20-16-6-4-15(5-7-16)19-22-17(14-25-19)13-23-9-11-24(12-10-23)18-3-1-2-8-21-18/h1-8,14H,9-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.555 kcal/mol

Physical Properties
Molecular Weight: 372.924 g/mol	logS: -4.57376	SlogP: 2.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0993361	Sterimol/B1: 2.44748	Sterimol/B2: 5.49484	Sterimol/B3: 5.60972
Sterimol/B4: 6.73798	Sterimol/L: 17.0764

Surface and Volume Properties
Accessible surface: 638.186	Positive charged surface: 391.989	Negative charged surface: 246.198	Volume: 355.125
Hydrophobic surface: 558.956	Hydrophilic surface: 79.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01664812
ENAMINE-ZINC06508112