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MMsINC code: MMs02064457

Type: Ionized
Formula: C₁₇H₂₅ClN₃O₄S+

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C17H24ClN3O4S/c18-15-4-3-14(13-16(15)26(23,24)21-6-1-2-7-21)17(22)19-5-8-20-9-11-25-12-10-20/h3-4,13H,1-2,5-12H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6595 kcal/mol

Physical Properties
Molecular Weight: 402.923 g/mol	logS: -2.89622	SlogP: -0.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0515012	Sterimol/B1: 2.64714	Sterimol/B2: 2.65886	Sterimol/B3: 5.57464
Sterimol/B4: 7.36998	Sterimol/L: 17.8805

Surface and Volume Properties
Accessible surface: 636.243	Positive charged surface: 438.874	Negative charged surface: 197.369	Volume: 362.625
Hydrophobic surface: 497.198	Hydrophilic surface: 139.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02064456
IFLAB-ZINC04839121