MMsINC Database Search


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MMsINC code: MMs00296048

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H15ClN2O4S/c1-9-4-2-3-7-14(9)20(18,19)10-5-6-11(13)12(8-10)15(16)17/h5-6,8-9H,2-4,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4361 kcal/mol

Physical Properties
Molecular Weight: 318.781 g/mol	logS: -3.90432	SlogP: 2.8113	Reactive groups: 0

Topological Properties
Globularity: 0.102808	Sterimol/B1: 2.26455	Sterimol/B2: 3.34676	Sterimol/B3: 4.14798
Sterimol/B4: 7.03369	Sterimol/L: 13.8462

Surface and Volume Properties
Accessible surface: 476.232	Positive charged surface: 232.071	Negative charged surface: 244.162	Volume: 257
Hydrophobic surface: 341.697	Hydrophilic surface: 134.535

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.