MMsINC Database Search


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

MMsINC code: MMs03435732

Type: Neutral
Formula: C₁₉H₁₆ClFN₄S

SMILES:

Clc1cc(NC(=S)N(Cc2cccnc2)Cc2ncccc2)ccc1F

InChI:

InChI=1/C19H16ClFN4S/c20-17-10-15(6-7-18(17)21)24-19(26)25(12-14-4-3-8-22-11-14)13-16-5-1-2-9-23-16/h1-11H,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.508 kcal/mol

Physical Properties
Molecular Weight: 386.882 g/mol	logS: -4.97749	SlogP: 5.2011	Reactive groups: 0

Topological Properties
Globularity: 0.142857	Sterimol/B1: 2.52195	Sterimol/B2: 4.32521	Sterimol/B3: 4.37131
Sterimol/B4: 10.3469	Sterimol/L: 14.3221

Surface and Volume Properties
Accessible surface: 608.073	Positive charged surface: 330.908	Negative charged surface: 277.165	Volume: 346
Hydrophobic surface: 534.227	Hydrophilic surface: 73.846

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.