MMsINC Database Search


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MMsINC code: MMs00342995

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H18ClN3O5S/c1-3-20(4-2)27(25,26)16-11-12(9-10-13(16)18)17(22)19-14-7-5-6-8-15(14)21(23)24/h5-11H,3-4H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.943 kcal/mol

Physical Properties
Molecular Weight: 411.866 g/mol	logS: -5.44737	SlogP: 3.531	Reactive groups: 0

Topological Properties
Globularity: 0.0393509	Sterimol/B1: 2.33236	Sterimol/B2: 3.66467	Sterimol/B3: 5.63978
Sterimol/B4: 6.33688	Sterimol/L: 16.9191

Surface and Volume Properties
Accessible surface: 596.786	Positive charged surface: 289.322	Negative charged surface: 307.464	Volume: 341.75
Hydrophobic surface: 407.726	Hydrophilic surface: 189.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.