MMsINC Database Search


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

MMsINC code: MMs01272235

Type: Neutral
Formula: C₁₅H₁₃ClF₂N₂O₃S

SMILES:

Clc1cc(F)c(F)cc1C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H13ClF2N2O3S/c16-12-8-14(18)13(17)7-11(12)15(21)20-6-5-9-1-3-10(4-2-9)24(19,22)23/h1-4,7-8H,5-6H2,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5237 kcal/mol

Physical Properties
Molecular Weight: 374.795 g/mol	logS: -4.91124	SlogP: 2.23807	Reactive groups: 0

Topological Properties
Globularity: 0.037156	Sterimol/B1: 2.42001	Sterimol/B2: 3.85562	Sterimol/B3: 4.81624
Sterimol/B4: 5.39051	Sterimol/L: 19.1266

Surface and Volume Properties
Accessible surface: 578.508	Positive charged surface: 259.081	Negative charged surface: 319.427	Volume: 296.875
Hydrophobic surface: 411.885	Hydrophilic surface: 166.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01272236
ENAMINE-ZINC02646068