MMsINC Database Search


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

MMsINC code: MMs02927403

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2ccc(S(=O)(=O)NC(=O)C)cc2)cc1

InChI:

InChI=1/C19H21ClN2O5S/c1-13-12-15(20)5-10-18(13)27-11-3-4-19(24)21-16-6-8-17(9-7-16)28(25,26)22-14(2)23/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.995 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.84268	SlogP: 3.27092	Reactive groups: 0

Topological Properties
Globularity: 0.0223214	Sterimol/B1: 2.21107	Sterimol/B2: 3.55365	Sterimol/B3: 4.05469
Sterimol/B4: 6.72412	Sterimol/L: 23.4159

Surface and Volume Properties
Accessible surface: 704.82	Positive charged surface: 379.97	Negative charged surface: 324.85	Volume: 370.625
Hydrophobic surface: 551.647	Hydrophilic surface: 153.173

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.