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MMsINC code: MMs01709596

Type: Ionized
Formula: C₁₇H₂₀ClN₂OS+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCCC2c2sccc2)c(cc1)C

InChI:

InChI=1/C17H19ClN2OS/c1-12-6-7-13(18)10-14(12)19-17(21)11-20-8-2-4-15(20)16-5-3-9-22-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3916 kcal/mol

Physical Properties
Molecular Weight: 335.879 g/mol	logS: -4.48218	SlogP: 3.16392	Reactive groups: 0

Topological Properties
Globularity: 0.14766	Sterimol/B1: 1.992	Sterimol/B2: 4.66892	Sterimol/B3: 5.30448
Sterimol/B4: 7.88647	Sterimol/L: 15.1919

Surface and Volume Properties
Accessible surface: 586.171	Positive charged surface: 323.264	Negative charged surface: 262.907	Volume: 319.625
Hydrophobic surface: 550.26	Hydrophilic surface: 35.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01709595
ENAMINE-ZINC06881353