MMsINC Database Search


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

MMsINC code: MMs00370360

Type: Neutral
Formula: C₁₉H₁₇N₅O₂S₂

SMILES:

s1cccc1CNc1nc(nn1S(=O)(=O)c1ccc(cc1)C)-c1cccnc1

InChI:

InChI=1/C19H17N5O2S2/c1-14-6-8-17(9-7-14)28(25,26)24-19(21-13-16-5-3-11-27-16)22-18(23-24)15-4-2-10-20-12-15/h2-12H,13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.865 kcal/mol

Physical Properties
Molecular Weight: 411.51 g/mol	logS: -5.79855	SlogP: 3.82552	Reactive groups: 0

Topological Properties
Globularity: 0.119848	Sterimol/B1: 2.29185	Sterimol/B2: 2.34753	Sterimol/B3: 6.45909
Sterimol/B4: 12.0336	Sterimol/L: 15.4287

Surface and Volume Properties
Accessible surface: 674.657	Positive charged surface: 366.106	Negative charged surface: 308.552	Volume: 361.25
Hydrophobic surface: 562.939	Hydrophilic surface: 111.718

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.