MMsINC Database Search


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

MMsINC code: MMs00965672

Type: Tautomer
Formula: C₂₁H₁₈FN₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1Cc1ccccc1F)cncc2

InChI:

InChI=1/C21H18FN3S/c1-15-6-8-16(9-7-15)14-26-21-24-19-10-11-23-12-20(19)25(21)13-17-4-2-3-5-18(17)22/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4802 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -6.36829	SlogP: 5.75222	Reactive groups: 0

Topological Properties
Globularity: 0.066461	Sterimol/B1: 3.55069	Sterimol/B2: 3.63189	Sterimol/B3: 5.63829
Sterimol/B4: 6.4982	Sterimol/L: 16.2555

Surface and Volume Properties
Accessible surface: 621.783	Positive charged surface: 383.861	Negative charged surface: 237.922	Volume: 347.625
Hydrophobic surface: 554.019	Hydrophilic surface: 67.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00965671
CHEMDIV-ZINC04913764