MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01306381

Type: Tautomer
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(C(N2CCOCC2)c2ccccc2)C)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-15(21-26(23,24)18-9-7-17(20)8-10-18)19(16-5-3-2-4-6-16)22-11-13-25-14-12-22/h2-10,15,19,21H,11-14H2,1H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5479 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.24163	SlogP: 3.1758	Reactive groups: 0

Topological Properties
Globularity: 0.216285	Sterimol/B1: 2.54088	Sterimol/B2: 2.90126	Sterimol/B3: 5.73939
Sterimol/B4: 8.38172	Sterimol/L: 15.4518

Surface and Volume Properties
Accessible surface: 562.956	Positive charged surface: 313.523	Negative charged surface: 249.432	Volume: 355.5
Hydrophobic surface: 467.755	Hydrophilic surface: 95.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01306380
ENAMINE-ZINC03207164