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MMsINC code: MMs03036342

Type: Ionized
Formula: C₂₀H₂₉ClN₃OS+

SMILES:

Clc1ccc(NC(=S)N(Cc2occc2)CCC[NH+](CC)CC)cc1C

InChI:

InChI=1/C20H28ClN3OS/c1-4-23(5-2)11-7-12-24(15-18-8-6-13-25-18)20(26)22-17-9-10-19(21)16(3)14-17/h6,8-10,13-14H,4-5,7,11-12,15H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4856 kcal/mol

Physical Properties
Molecular Weight: 394.991 g/mol	logS: -5.9197	SlogP: 4.02162	Reactive groups: 0

Topological Properties
Globularity: 0.112445	Sterimol/B1: 2.14563	Sterimol/B2: 2.55525	Sterimol/B3: 6.03226
Sterimol/B4: 9.54069	Sterimol/L: 18.1279

Surface and Volume Properties
Accessible surface: 706.419	Positive charged surface: 409.861	Negative charged surface: 296.559	Volume: 399.25
Hydrophobic surface: 573.65	Hydrophilic surface: 132.769

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03036341
PUBCHEM-ZINC03662377