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MMsINC code: MMs03025430

Type: Ionized
Formula: C₁₉H₂₁ClNOS+

SMILES:

Clc1cc2c(Sc3c(C=C2OCCC[NH+](C)C)cccc3)cc1

InChI:

InChI=1/C19H20ClNOS/c1-21(2)10-5-11-22-17-12-14-6-3-4-7-18(14)23-19-9-8-15(20)13-16(17)19/h3-4,6-9,12-13H,5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.748 kcal/mol

Physical Properties
Molecular Weight: 346.902 g/mol	logS: -5.72789	SlogP: 3.8539	Reactive groups: 0

Topological Properties
Globularity: 0.0588896	Sterimol/B1: 3.00874	Sterimol/B2: 5.10956	Sterimol/B3: 5.93691
Sterimol/B4: 6.32199	Sterimol/L: 16.5957

Surface and Volume Properties
Accessible surface: 622.181	Positive charged surface: 398.338	Negative charged surface: 223.843	Volume: 338
Hydrophobic surface: 528.631	Hydrophilic surface: 93.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03025429
PUBCHEM-ZINC03624611