MMsINC Database Search


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

MMsINC code: MMs00343655

Type: Neutral
Formula: C₁₆H₁₅ClFN₃O₄S

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C16H15ClFN3O4S/c17-15-6-5-14(21(22)23)11-16(15)26(24,25)20-9-7-19(8-10-20)13-3-1-12(18)2-4-13/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.454 kcal/mol

Physical Properties
Molecular Weight: 399.83 g/mol	logS: -4.98853	SlogP: 2.8982	Reactive groups: 0

Topological Properties
Globularity: 0.0520102	Sterimol/B1: 2.36277	Sterimol/B2: 3.17035	Sterimol/B3: 4.9058
Sterimol/B4: 6.04655	Sterimol/L: 18.2779

Surface and Volume Properties
Accessible surface: 565.44	Positive charged surface: 255.076	Negative charged surface: 310.364	Volume: 320.125
Hydrophobic surface: 420.434	Hydrophilic surface: 145.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.