MMsINC Database Search


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MMsINC code: MMs00183609

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CCO)CCO)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H19ClN2O5S/c18-15-7-6-13(17(23)19-14-4-2-1-3-5-14)12-16(15)26(24,25)20(8-10-21)9-11-22/h1-7,12,21-22H,8-11H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3765 kcal/mol

Physical Properties
Molecular Weight: 398.867 g/mol	logS: -3.59764	SlogP: 1.5676	Reactive groups: 0

Topological Properties
Globularity: 0.095091	Sterimol/B1: 2.79549	Sterimol/B2: 4.01386	Sterimol/B3: 4.66079
Sterimol/B4: 8.26013	Sterimol/L: 16.0722

Surface and Volume Properties
Accessible surface: 597.555	Positive charged surface: 345.402	Negative charged surface: 252.153	Volume: 339.75
Hydrophobic surface: 451.956	Hydrophilic surface: 145.599

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.