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MMsINC code: MMs01529154

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCC(CC2)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H17ClN2O4S/c1-9-2-4-10(5-3-9)15-21(19,20)11-6-7-12(14)13(8-11)16(17)18/h6-10,15H,2-5H2,1H3/t9-,10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8314 kcal/mol

Physical Properties
Molecular Weight: 332.808 g/mol	logS: -4.73374	SlogP: 3.1052	Reactive groups: 0

Topological Properties
Globularity: 0.140628	Sterimol/B1: 3.27616	Sterimol/B2: 3.42767	Sterimol/B3: 4.34231
Sterimol/B4: 7.21847	Sterimol/L: 13.4985

Surface and Volume Properties
Accessible surface: 503.89	Positive charged surface: 245.991	Negative charged surface: 257.899	Volume: 275.5
Hydrophobic surface: 334.253	Hydrophilic surface: 169.637

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.