MMsINC Database Search


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MMsINC code: MMs00297571

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2CC)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H17ClN2O4S/c1-2-10-5-3-4-8-15(10)21(19,20)11-6-7-12(14)13(9-11)16(17)18/h6-7,9-10H,2-5,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2617 kcal/mol

Physical Properties
Molecular Weight: 332.808 g/mol	logS: -4.10609	SlogP: 3.2014	Reactive groups: 0

Topological Properties
Globularity: 0.241738	Sterimol/B1: 2.17677	Sterimol/B2: 3.83752	Sterimol/B3: 4.64711
Sterimol/B4: 7.79311	Sterimol/L: 12.3046

Surface and Volume Properties
Accessible surface: 478.592	Positive charged surface: 239.476	Negative charged surface: 239.116	Volume: 275.25
Hydrophobic surface: 341.595	Hydrophilic surface: 136.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.