MMsINC Database Search


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

MMsINC code: MMs03613855

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅S

SMILES:

Clc1cccc(Oc2ccc(S(=O)(=O)NCCC(OCC)=O)cc2)c1C#N

InChI:

InChI=1/C18H17ClN2O5S/c1-2-25-18(22)10-11-21-27(23,24)14-8-6-13(7-9-14)26-17-5-3-4-16(19)15(17)12-20/h3-9,21H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1481 kcal/mol

Physical Properties
Molecular Weight: 408.862 g/mol	logS: -4.70809	SlogP: 3.23548	Reactive groups: 1

Topological Properties
Globularity: 0.0311874	Sterimol/B1: 3.09351	Sterimol/B2: 3.7759	Sterimol/B3: 4.48345
Sterimol/B4: 7.54595	Sterimol/L: 20.6348

Surface and Volume Properties
Accessible surface: 676.681	Positive charged surface: 350.748	Negative charged surface: 325.933	Volume: 350.375
Hydrophobic surface: 461.35	Hydrophilic surface: 215.331

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.