MMsINC Database Search


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

MMsINC code: MMs03216285

Type: Neutral
Formula: C₁₈H₁₄N₅O₄S+

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c([N+]#N)ccc2N=Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H13N5O4S/c1-11(24)20-12-2-4-13(5-3-12)22-23-18-9-8-17(21-19)15-7-6-14(10-16(15)18)28(25,26)27/h2-10H,1H3,(H-,20,23,24,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.893 kcal/mol

Physical Properties
Molecular Weight: 396.407 g/mol	logS: -5.4557	SlogP: 4.37918	Reactive groups: 0

Topological Properties
Globularity: 0.00940194	Sterimol/B1: 2.70666	Sterimol/B2: 2.87884	Sterimol/B3: 5.16224
Sterimol/B4: 6.92193	Sterimol/L: 18.44

Surface and Volume Properties
Accessible surface: 630.501	Positive charged surface: 280.331	Negative charged surface: 338.493	Volume: 337
Hydrophobic surface: 401.81	Hydrophilic surface: 228.691

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs03216286
PUBCHEM-ZINC05160720