MMsINC Database Search


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

MMsINC code: MMs01402845

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)NC(C)(C)C)C(OCC(=O)N1CCc2c1cccc2)=O

InChI:

InChI=1/C21H23ClN2O5S/c1-21(2,3)23-30(27,28)18-12-15(8-9-16(18)22)20(26)29-13-19(25)24-11-10-14-6-4-5-7-17(14)24/h4-9,12,23H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.036 kcal/mol

Physical Properties
Molecular Weight: 450.943 g/mol	logS: -5.39482	SlogP: 3.16287	Reactive groups: 0

Topological Properties
Globularity: 0.047371	Sterimol/B1: 2.70638	Sterimol/B2: 4.95086	Sterimol/B3: 5.6819
Sterimol/B4: 5.93176	Sterimol/L: 18.9409

Surface and Volume Properties
Accessible surface: 685.207	Positive charged surface: 379.083	Negative charged surface: 306.123	Volume: 391.25
Hydrophobic surface: 501.859	Hydrophilic surface: 183.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.