MMsINC Database Search


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

MMsINC code: MMs00172611

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(Oc1cccnc1)=O

InChI:

InChI=1/C16H15ClN2O5S/c17-15-4-3-13(25(21,22)19-6-8-23-9-7-19)10-14(15)16(20)24-12-2-1-5-18-11-12/h1-5,10-11H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6781 kcal/mol

Physical Properties
Molecular Weight: 382.824 g/mol	logS: -3.18013	SlogP: 1.9751	Reactive groups: 0

Topological Properties
Globularity: 0.0703923	Sterimol/B1: 2.45886	Sterimol/B2: 3.72552	Sterimol/B3: 5.22163
Sterimol/B4: 7.3724	Sterimol/L: 16.6789

Surface and Volume Properties
Accessible surface: 585.839	Positive charged surface: 362.274	Negative charged surface: 223.565	Volume: 316
Hydrophobic surface: 481.458	Hydrophilic surface: 104.381

Pharmacophoric Properties
Hydrogen bond donors: 0	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.