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MMsINC code: MMs01451531

Type: Ionized
Formula: C₁₇H₁₉ClN₃O₅S₂-

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)C)cc1

InChI:

InChI=1/C17H20ClN3O5S2/c1-21(28(25,26)16-8-4-14(18)5-9-16)12-17(22)20-11-10-13-2-6-15(7-3-13)27(19,23)24/h2-9H,10-12H2,1H3,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.319 kcal/mol

Physical Properties
Molecular Weight: 444.94 g/mol	logS: -4.28567	SlogP: 1.29097	Reactive groups: 0

Topological Properties
Globularity: 0.0390731	Sterimol/B1: 2.37944	Sterimol/B2: 3.50278	Sterimol/B3: 4.25604
Sterimol/B4: 7.52919	Sterimol/L: 20.9718

Surface and Volume Properties
Accessible surface: 676.571	Positive charged surface: 316.436	Negative charged surface: 360.134	Volume: 371.875
Hydrophobic surface: 481.211	Hydrophilic surface: 195.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
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:

MMs01451530
ENAMINE-ZINC03452306