MMsINC Database Search


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

MMsINC code: MMs02594491

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂S

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N=C1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C20H14FN3O2S/c1-24-11-13(15-4-2-3-5-16(15)24)10-17-19(26)23-20(27-17)22-18(25)12-6-8-14(21)9-7-12/h2-11H,1H3,(H,22,23,25,26)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0183 kcal/mol

Physical Properties
Molecular Weight: 379.415 g/mol	logS: -5.81953	SlogP: 4.0769	Reactive groups: 0

Topological Properties
Globularity: 0.0199568	Sterimol/B1: 2.02361	Sterimol/B2: 2.53248	Sterimol/B3: 3.70812
Sterimol/B4: 7.19003	Sterimol/L: 20.4866

Surface and Volume Properties
Accessible surface: 617.525	Positive charged surface: 317.557	Negative charged surface: 294.323	Volume: 333.875
Hydrophobic surface: 472.321	Hydrophilic surface: 145.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.