MMsINC Database Search


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

MMsINC code: MMs01015413

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)Nc1ccc(cc1C)C)cncc2

InChI:

InChI=1/C23H21FN4OS/c1-15-3-8-19(16(2)11-15)26-22(29)13-28-21-12-25-10-9-20(21)27-23(28)30-14-17-4-6-18(24)7-5-17/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)=78.7968 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -6.75729	SlogP: 5.65104	Reactive groups: 0

Topological Properties
Globularity: 0.132381	Sterimol/B1: 2.15175	Sterimol/B2: 5.04096	Sterimol/B3: 6.45567
Sterimol/B4: 10.3116	Sterimol/L: 16.5215

Surface and Volume Properties
Accessible surface: 712.068	Positive charged surface: 434.54	Negative charged surface: 277.529	Volume: 392.25
Hydrophobic surface: 623.431	Hydrophilic surface: 88.637

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.