MMsINC Database Search


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

MMsINC code: MMs02112192

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Cc1nc(nc(NCC=C)c1)-c1ccncc1)c1ccccc1

InChI:

InChI=1/C19H18N4O2S/c1-2-10-21-18-13-16(14-26(24,25)17-6-4-3-5-7-17)22-19(23-18)15-8-11-20-12-9-15/h2-9,11-13H,1,10,14H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5152 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -4.38072	SlogP: 3.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0283954	Sterimol/B1: 2.27186	Sterimol/B2: 2.73739	Sterimol/B3: 3.46828
Sterimol/B4: 12.9342	Sterimol/L: 16.4514

Surface and Volume Properties
Accessible surface: 641.645	Positive charged surface: 388.694	Negative charged surface: 248.03	Volume: 342.75
Hydrophobic surface: 468.088	Hydrophilic surface: 173.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.