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MMsINC code: MMs01683748

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S

SMILES:

Clc1ccccc1NC(=O)NCC(N1CCOCC1)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)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3423 kcal/mol

Physical Properties
Molecular Weight: 365.885 g/mol	logS: -3.92642	SlogP: 3.692	Reactive groups: 0

Topological Properties
Globularity: 0.118535	Sterimol/B1: 2.81783	Sterimol/B2: 5.36246	Sterimol/B3: 5.70565
Sterimol/B4: 6.18198	Sterimol/L: 15.8171

Surface and Volume Properties
Accessible surface: 595.641	Positive charged surface: 354.824	Negative charged surface: 240.816	Volume: 332.5
Hydrophobic surface: 547.1	Hydrophilic surface: 48.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01683749
ENAMINE-ZINC06602555