MMsINC Database Search


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MMsINC code: MMs01529150

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H15ClN2O4S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-11(13)12(8-10)15(16)17/h2-3,8-9H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4645 kcal/mol

Physical Properties
Molecular Weight: 318.781 g/mol	logS: -4.09233	SlogP: 2.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0786044	Sterimol/B1: 2.95798	Sterimol/B2: 4.43404	Sterimol/B3: 4.49466
Sterimol/B4: 4.6729	Sterimol/L: 14.8051

Surface and Volume Properties
Accessible surface: 494.7	Positive charged surface: 245.765	Negative charged surface: 248.935	Volume: 262
Hydrophobic surface: 348.149	Hydrophilic surface: 146.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.