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MMsINC code: MMs00978538

Type: Ionized
Formula: C₁₉H₂₅ClN₃O₂S+

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCC[NH+]3CCCC3)c2cc1

InChI:

InChI=1/C19H24ClN3O2S/c1-22-16-11-14(20)5-6-15(16)17(12-19(22)25)26-13-18(24)21-7-4-10-23-8-2-3-9-23/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8188 kcal/mol

Physical Properties
Molecular Weight: 394.947 g/mol	logS: -4.70114	SlogP: 1.5755	Reactive groups: 0

Topological Properties
Globularity: 0.0387918	Sterimol/B1: 3.01755	Sterimol/B2: 3.04862	Sterimol/B3: 4.55475
Sterimol/B4: 7.50435	Sterimol/L: 20.4525

Surface and Volume Properties
Accessible surface: 684.059	Positive charged surface: 457.203	Negative charged surface: 226.856	Volume: 375
Hydrophobic surface: 536.515	Hydrophilic surface: 147.544

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:

MMs00978537
CHEMDIV-ZINC05008517