MMsINC Database Search


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MMsINC code: MMs01371015

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₆S

SMILES:

Clc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCOC

InChI:

InChI=1/C15H21ClN2O6S/c1-22-7-4-17-15(19)11-24-14-3-2-12(10-13(14)16)25(20,21)18-5-8-23-9-6-18/h2-3,10H,4-9,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7123 kcal/mol

Physical Properties
Molecular Weight: 392.86 g/mol	logS: -2.6898	SlogP: 0.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0342194	Sterimol/B1: 2.74558	Sterimol/B2: 3.49748	Sterimol/B3: 3.9118
Sterimol/B4: 7.71832	Sterimol/L: 19.8029

Surface and Volume Properties
Accessible surface: 649.794	Positive charged surface: 448.713	Negative charged surface: 201.081	Volume: 333.125
Hydrophobic surface: 521.848	Hydrophilic surface: 127.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.