MMsINC Database Search


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

MMsINC code: MMs03451722

Type: Neutral
Formula: C₁₇H₁₅N₆O₂S+

SMILES:

S(=O)(=O)(N)c1ccc(Nc2nc(ccn2)-c2[n+]3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H3,18,19,21,22,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.231 kcal/mol

Physical Properties
Molecular Weight: 367.413 g/mol	logS: -5.29841	SlogP: 1.6014	Reactive groups: 0

Topological Properties
Globularity: 0.0213677	Sterimol/B1: 2.63331	Sterimol/B2: 2.71103	Sterimol/B3: 3.49026
Sterimol/B4: 7.54402	Sterimol/L: 18.5254

Surface and Volume Properties
Accessible surface: 593.199	Positive charged surface: 376.535	Negative charged surface: 216.664	Volume: 318.125
Hydrophobic surface: 332.386	Hydrophilic surface: 260.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

MMs03451723
PUBCHEM-ZINC05933852