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MMsINC code: MMs00978512

Type: Ionized
Formula: C₁₆H₂₁ClN₃O₂S+

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCC[NH+](C)C)c2cc1

InChI:

InChI=1/C16H20ClN3O2S/c1-19(2)7-6-18-15(21)10-23-14-9-16(22)20(3)13-8-11(17)4-5-12(13)14/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5282 kcal/mol

Physical Properties
Molecular Weight: 354.882 g/mol	logS: -3.94699	SlogP: 0.6512	Reactive groups: 0

Topological Properties
Globularity: 0.0371909	Sterimol/B1: 2.92437	Sterimol/B2: 3.43325	Sterimol/B3: 4.34524
Sterimol/B4: 7.36501	Sterimol/L: 17.8696

Surface and Volume Properties
Accessible surface: 617.961	Positive charged surface: 416.69	Negative charged surface: 201.27	Volume: 332.75
Hydrophobic surface: 440.835	Hydrophilic surface: 177.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00978511
CHEMDIV-ZINC05008447