MMsINC Database Search


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

MMsINC code: MMs03349057

Type: Neutral
Formula: C₁₉H₁₆ClFN₂OS

SMILES:

Clc1cc(F)ccc1NC(=O)C(Sc1nc2c(cccc2)c(c1)C)C

InChI:

InChI=1/C19H16ClFN2OS/c1-11-9-18(22-16-6-4-3-5-14(11)16)25-12(2)19(24)23-17-8-7-13(21)10-15(17)20/h3-10,12H,1-2H3,(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0807 kcal/mol

Physical Properties
Molecular Weight: 374.867 g/mol	logS: -7.13291	SlogP: 5.45502	Reactive groups: 0

Topological Properties
Globularity: 0.0185128	Sterimol/B1: 2.4445	Sterimol/B2: 2.59587	Sterimol/B3: 3.73005
Sterimol/B4: 7.62402	Sterimol/L: 18.2765

Surface and Volume Properties
Accessible surface: 604.822	Positive charged surface: 283.621	Negative charged surface: 315.884	Volume: 333.875
Hydrophobic surface: 512.026	Hydrophilic surface: 92.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.