MMsINC Database Search


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

MMsINC code: MMs01689383

Type: Neutral
Formula: C₂₀H₁₅FN₄O₃S

SMILES:

s1cc(c2c1N=CN(CC(=O)Nc1ccc(OC)nc1)C2=O)-c1ccc(F)cc1

InChI:

InChI=1/C20H15FN4O3S/c1-28-17-7-6-14(8-22-17)24-16(26)9-25-11-23-19-18(20(25)27)15(10-29-19)12-2-4-13(21)5-3-12/h2-8,10-11H,9H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4601 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -5.76804	SlogP: 3.7121	Reactive groups: 0

Topological Properties
Globularity: 0.087052	Sterimol/B1: 3.83147	Sterimol/B2: 4.39951	Sterimol/B3: 5.07949
Sterimol/B4: 7.01115	Sterimol/L: 17.3498

Surface and Volume Properties
Accessible surface: 651.743	Positive charged surface: 396.53	Negative charged surface: 255.213	Volume: 353.625
Hydrophobic surface: 530.997	Hydrophilic surface: 120.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.