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MMsINC code: MMs01764203

Type: Ionized
Formula: C₁₉H₂₄ClN₄OS+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)CC(=O)N\N=C\c1sc(cc1)C

InChI:

InChI=1/C19H23ClN4OS/c1-15-2-7-18(26-15)12-21-22-19(25)14-24-10-8-23(9-11-24)13-16-3-5-17(20)6-4-16/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)/p+1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.327 kcal/mol

Physical Properties
Molecular Weight: 391.947 g/mol	logS: -4.31273	SlogP: 1.82712	Reactive groups: 0

Topological Properties
Globularity: 0.0588445	Sterimol/B1: 2.18318	Sterimol/B2: 4.97618	Sterimol/B3: 5.56977
Sterimol/B4: 7.31392	Sterimol/L: 19.6665

Surface and Volume Properties
Accessible surface: 698.99	Positive charged surface: 419.746	Negative charged surface: 279.244	Volume: 374.5
Hydrophobic surface: 596.616	Hydrophilic surface: 102.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01764202
IBS-ZINC01250892