MMsINC Database Search


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MMsINC code: MMs02922592

Type: Ionized
Formula: C₁₅H₁₈ClN₂O₂S₂+

SMILES:

Clc1ccccc1C[NH+]1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C15H17ClN2O2S2/c16-14-5-2-1-4-13(14)12-17-7-9-18(10-8-17)22(19,20)15-6-3-11-21-15/h1-6,11H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1729 kcal/mol

Physical Properties
Molecular Weight: 357.906 g/mol	logS: -3.78798	SlogP: 1.7573	Reactive groups: 0

Topological Properties
Globularity: 0.149632	Sterimol/B1: 3.28007	Sterimol/B2: 3.86282	Sterimol/B3: 4.07744
Sterimol/B4: 6.71284	Sterimol/L: 13.8552

Surface and Volume Properties
Accessible surface: 546.432	Positive charged surface: 286.381	Negative charged surface: 260.052	Volume: 313.25
Hydrophobic surface: 470.724	Hydrophilic surface: 75.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02922591
PUBCHEM-ZINC02776756