MMsINC Database Search


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

MMsINC code: MMs01015466

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccccc1F)c1nc2c(n1CC(=O)Nc1cc(C)c(cc1)C)cncc2

InChI:

InChI=1/C23H21FN4OS/c1-15-7-8-18(11-16(15)2)26-22(29)13-28-21-12-25-10-9-20(21)27-23(28)30-14-17-5-3-4-6-19(17)24/h3-12H,13-14H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5039 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.07074	SlogP: 5.65104	Reactive groups: 0

Topological Properties
Globularity: 0.0873862	Sterimol/B1: 2.5353	Sterimol/B2: 4.42288	Sterimol/B3: 5.24743
Sterimol/B4: 10.4689	Sterimol/L: 17.1848

Surface and Volume Properties
Accessible surface: 705.44	Positive charged surface: 432.524	Negative charged surface: 272.916	Volume: 392.5
Hydrophobic surface: 608.454	Hydrophilic surface: 96.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.