MMsINC Database Search


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

MMsINC code: MMs01452770

Type: Tautomer
Formula: C₁₈H₂₁FN₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)N(CC(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C18H21FN4O3S/c1-22(13-18(24)21-15-6-4-14(19)5-7-15)17-9-8-16(12-20-17)27(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4552 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -3.12276	SlogP: 2.0801	Reactive groups: 0

Topological Properties
Globularity: 0.0750689	Sterimol/B1: 2.21728	Sterimol/B2: 4.29568	Sterimol/B3: 4.34257
Sterimol/B4: 7.71512	Sterimol/L: 18.6879

Surface and Volume Properties
Accessible surface: 643.387	Positive charged surface: 424.007	Negative charged surface: 219.381	Volume: 349.25
Hydrophobic surface: 534.503	Hydrophilic surface: 108.884

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:

Parent related molecule:

MMs01452769
ENAMINE-ZINC03454041