MMsINC Database Search


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

MMsINC code: MMs01953871

Type: Neutral
Formula: C₁₈H₁₅ClFN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SCc2ccccc2F)n1CC=C

InChI:

InChI=1/C18H15ClFN3S/c1-2-11-23-17(13-7-9-15(19)10-8-13)21-22-18(23)24-12-14-5-3-4-6-16(14)20/h2-10H,1,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4515 kcal/mol

Physical Properties
Molecular Weight: 359.856 g/mol	logS: -7.47959	SlogP: 5.7487	Reactive groups: 0

Topological Properties
Globularity: 0.0426128	Sterimol/B1: 2.26357	Sterimol/B2: 3.48634	Sterimol/B3: 3.60618
Sterimol/B4: 7.80946	Sterimol/L: 19.3908

Surface and Volume Properties
Accessible surface: 605.423	Positive charged surface: 282.17	Negative charged surface: 323.252	Volume: 325
Hydrophobic surface: 490.426	Hydrophilic surface: 114.997

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:

Ions/Tautomers related molecules: no related molecules available.