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MMsINC code: MMs01683749

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₂S+

SMILES:

Clc1ccccc1NC(=O)NCC([NH+]1CCOCC1)c1sccc1

InChI:

InChI=1/C17H20ClN3O2S/c18-13-4-1-2-5-14(13)20-17(22)19-12-15(16-6-3-11-24-16)21-7-9-23-10-8-21/h1-6,11,15H,7-10,12H2,(H2,19,20,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5817 kcal/mol

Physical Properties
Molecular Weight: 366.893 g/mol	logS: -3.90203	SlogP: 2.2749	Reactive groups: 0

Topological Properties
Globularity: 0.189656	Sterimol/B1: 3.06985	Sterimol/B2: 4.55553	Sterimol/B3: 5.30016
Sterimol/B4: 6.6552	Sterimol/L: 14.2679

Surface and Volume Properties
Accessible surface: 585.99	Positive charged surface: 358.22	Negative charged surface: 227.77	Volume: 337.625
Hydrophobic surface: 531.742	Hydrophilic surface: 54.248

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

MMs01683748
ENAMINE-ZINC06602555