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MMsINC code: MMs02772721

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(cc1)C

InChI:

InChI=1/C17H18ClN3O4S/c1-13-6-7-14(18)12-16(13)19-8-10-20(11-9-19)26(24,25)17-5-3-2-4-15(17)21(22)23/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.932 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -4.85402	SlogP: 3.06752	Reactive groups: 0

Topological Properties
Globularity: 0.0688529	Sterimol/B1: 2.50717	Sterimol/B2: 3.42278	Sterimol/B3: 3.81481
Sterimol/B4: 7.94163	Sterimol/L: 15.9783

Surface and Volume Properties
Accessible surface: 570.184	Positive charged surface: 273.236	Negative charged surface: 296.949	Volume: 332.375
Hydrophobic surface: 447.666	Hydrophilic surface: 122.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.