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MMsINC code: MMs01036023

Type: Ionized
Formula: C₁₉H₂₂ClN₂OS₂+

SMILES:

Clc1cc2SCc3cc(sc3-c2cc1)C(=O)N1CC[NH+](CC1)CCC

InChI:

InChI=1/C19H21ClN2OS2/c1-2-5-21-6-8-22(9-7-21)19(23)17-10-13-12-24-16-11-14(20)3-4-15(16)18(13)25-17/h3-4,10-11H,2,5-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7158 kcal/mol

Physical Properties
Molecular Weight: 393.983 g/mol	logS: -6.05628	SlogP: 3.6913	Reactive groups: 0

Topological Properties
Globularity: 0.0592858	Sterimol/B1: 2.79217	Sterimol/B2: 4.17039	Sterimol/B3: 5.13809
Sterimol/B4: 5.60346	Sterimol/L: 20.3233

Surface and Volume Properties
Accessible surface: 647.378	Positive charged surface: 384.443	Negative charged surface: 262.934	Volume: 361.875
Hydrophobic surface: 516.341	Hydrophilic surface: 131.037

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:

MMs01036022
CHEMDIV-ZINC06808493