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MMsINC code: MMs02759633

Type: Ionized
Formula: C₁₈H₂₃ClN₃O₃S₂+

SMILES:

Clc1ccc(cc1)C(=O)NCc1sc(S(=O)(=O)NCC[NH+]2CCCC2)cc1

InChI:

InChI=1/C18H22ClN3O3S2/c19-15-5-3-14(4-6-15)18(23)20-13-16-7-8-17(26-16)27(24,25)21-9-12-22-10-1-2-11-22/h3-8,21H,1-2,9-13H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2661 kcal/mol

Physical Properties
Molecular Weight: 428.985 g/mol	logS: -4.41499	SlogP: 1.5549	Reactive groups: 0

Topological Properties
Globularity: 0.0612699	Sterimol/B1: 2.64307	Sterimol/B2: 3.79272	Sterimol/B3: 5.12581
Sterimol/B4: 8.27792	Sterimol/L: 20.5474

Surface and Volume Properties
Accessible surface: 712.421	Positive charged surface: 409.289	Negative charged surface: 303.132	Volume: 378.375
Hydrophobic surface: 541.581	Hydrophilic surface: 170.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02759632
PUBCHEM-ZINC01025844