MMsINC Database Search


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

MMsINC code: MMs01567234

Type: Neutral
Formula: C₁₇H₂₁FN₄OS

SMILES:

S(C(C(=O)NC(C)c1ccc(F)cc1)C)c1nnc(n1CC=C)C

InChI:

InChI=1/C17H21FN4OS/c1-5-10-22-13(4)20-21-17(22)24-12(3)16(23)19-11(2)14-6-8-15(18)9-7-14/h5-9,11-12H,1,10H2,2-4H3,(H,19,23)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9442 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.87892	SlogP: 3.63152	Reactive groups: 0

Topological Properties
Globularity: 0.0467167	Sterimol/B1: 2.55791	Sterimol/B2: 3.00767	Sterimol/B3: 4.16299
Sterimol/B4: 7.00719	Sterimol/L: 17.8681

Surface and Volume Properties
Accessible surface: 617.681	Positive charged surface: 343.384	Negative charged surface: 274.298	Volume: 331.125
Hydrophobic surface: 440.377	Hydrophilic surface: 177.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.