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MMsINC code: MMs02891272

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)NCCN2CCCCC2)cc1

InChI:

InChI=1/C13H18ClN3O4S/c14-11-4-5-13(12(10-11)17(18)19)22(20,21)15-6-9-16-7-2-1-3-8-16/h4-5,10,15H,1-3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1259 kcal/mol

Physical Properties
Molecular Weight: 347.823 g/mol	logS: -3.39942	SlogP: 2.0124	Reactive groups: 0

Topological Properties
Globularity: 0.133636	Sterimol/B1: 2.64137	Sterimol/B2: 4.34483	Sterimol/B3: 4.50351
Sterimol/B4: 6.56878	Sterimol/L: 14.4808

Surface and Volume Properties
Accessible surface: 548.557	Positive charged surface: 296.784	Negative charged surface: 251.773	Volume: 288.875
Hydrophobic surface: 417.674	Hydrophilic surface: 130.883

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

MMs02891273
PUBCHEM-ZINC02512879