MMsINC Database Search


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

MMsINC code: MMs01659194

Type: Tautomer
Formula: C₁₉H₁₉FN₄O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccc(F)cc1

InChI:

InChI=1/C19H19FN4O3S/c20-15-6-8-16(9-7-15)28(26,27)23-18-5-2-1-4-17(18)19(25)22-10-3-12-24-13-11-21-14-24/h1-2,4-9,11,13-14,23H,3,10,12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1769 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -3.98217	SlogP: 2.9095	Reactive groups: 0

Topological Properties
Globularity: 0.0969941	Sterimol/B1: 2.12223	Sterimol/B2: 2.88119	Sterimol/B3: 6.28142
Sterimol/B4: 8.84233	Sterimol/L: 17.4161

Surface and Volume Properties
Accessible surface: 648.451	Positive charged surface: 388.632	Negative charged surface: 259.819	Volume: 357
Hydrophobic surface: 510.156	Hydrophilic surface: 138.295

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01659193
ENAMINE-ZINC06167930