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MMsINC code: MMs03901827

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂S+

SMILES:

Clc1sc(cc1)C(=O)CCC(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1C

InChI:

InChI=1/C20H24ClN3O2S/c1-14-13-15(24-11-9-23(2)10-12-24)3-4-16(14)22-20(26)8-5-17(25)18-6-7-19(21)27-18/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6374 kcal/mol

Physical Properties
Molecular Weight: 406.958 g/mol	logS: -4.4125	SlogP: 2.64622	Reactive groups: 0

Topological Properties
Globularity: 0.0167962	Sterimol/B1: 2.13156	Sterimol/B2: 3.05809	Sterimol/B3: 3.82592
Sterimol/B4: 8.3117	Sterimol/L: 22.7842

Surface and Volume Properties
Accessible surface: 699.424	Positive charged surface: 440.839	Negative charged surface: 258.586	Volume: 383.625
Hydrophobic surface: 573.42	Hydrophilic surface: 126.004

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:

MMs03901826
PUBCHEM-ZINC06912276