MMsINC Database Search


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

MMsINC code: MMs01632282

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₄S

SMILES:

Clc1cc(F)ccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C17H16ClFN2O4S/c18-15-11-13(19)3-6-16(15)20-17(22)12-1-4-14(5-2-12)26(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2444 kcal/mol

Physical Properties
Molecular Weight: 398.842 g/mol	logS: -4.58918	SlogP: 2.7523	Reactive groups: 0

Topological Properties
Globularity: 0.0441065	Sterimol/B1: 2.36357	Sterimol/B2: 3.79586	Sterimol/B3: 4.09708
Sterimol/B4: 6.83706	Sterimol/L: 18.2798

Surface and Volume Properties
Accessible surface: 598.494	Positive charged surface: 319.335	Negative charged surface: 279.159	Volume: 328.25
Hydrophobic surface: 498.779	Hydrophilic surface: 99.715

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.