MMsINC Database Search


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

MMsINC code: MMs00115169

Type: Neutral
Formula: C₁₅H₁₂FN₃O₂S

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(F)cc1)c1nc(ccn1)C

InChI:

InChI=1/C15H12FN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7114 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -4.82776	SlogP: 2.34832	Reactive groups: 0

Topological Properties
Globularity: 0.104682	Sterimol/B1: 2.77533	Sterimol/B2: 3.56828	Sterimol/B3: 4.9624
Sterimol/B4: 6.01778	Sterimol/L: 15.3065

Surface and Volume Properties
Accessible surface: 528.104	Positive charged surface: 288.226	Negative charged surface: 239.879	Volume: 273.25
Hydrophobic surface: 415.692	Hydrophilic surface: 112.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.