MMsINC Database Search


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

MMsINC code: MMs01333957

Type: Neutral
Formula: C₁₂H₁₅ClFN₃S

SMILES:

Clc1cc(NC(=S)NN2CCCCC2)ccc1F

InChI:

InChI=1/C12H15ClFN3S/c13-10-8-9(4-5-11(10)14)15-12(18)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5332 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.01955	SlogP: 3.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0919383	Sterimol/B1: 3.43813	Sterimol/B2: 3.48694	Sterimol/B3: 4.31198
Sterimol/B4: 6.09892	Sterimol/L: 14.3398

Surface and Volume Properties
Accessible surface: 498.896	Positive charged surface: 277.215	Negative charged surface: 221.681	Volume: 254.5
Hydrophobic surface: 419.279	Hydrophilic surface: 79.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.