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MMsINC code: MMs02891274

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)NC2CCCCCC2)cc1

InChI:

InChI=1/C13H17ClN2O4S/c14-10-7-8-13(12(9-10)16(17)18)21(19,20)15-11-5-3-1-2-4-6-11/h7-9,11,15H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3643 kcal/mol

Physical Properties
Molecular Weight: 332.808 g/mol	logS: -4.73374	SlogP: 3.2493	Reactive groups: 0

Topological Properties
Globularity: 0.279098	Sterimol/B1: 2.88951	Sterimol/B2: 3.89482	Sterimol/B3: 5.09238
Sterimol/B4: 6.41466	Sterimol/L: 12.1586

Surface and Volume Properties
Accessible surface: 494.404	Positive charged surface: 236.345	Negative charged surface: 258.058	Volume: 274.5
Hydrophobic surface: 371.433	Hydrophilic surface: 122.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.