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MMsINC code: MMs02681620

Type: Ionized
Formula: C₁₅H₁₃N₄OS₂+

SMILES:

s1c2c(NC(=S)N(CCc3[nH+]c[nH]c3)C2=O)c2c1cccc2

InChI:

InChI=1/C15H12N4OS2/c20-14-13-12(10-3-1-2-4-11(10)22-13)18-15(21)19(14)6-5-9-7-16-8-17-9/h1-4,7-8H,5-6H2,(H,16,17)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1223 kcal/mol

Physical Properties
Molecular Weight: 329.428 g/mol	logS: -5.28234	SlogP: 2.43877	Reactive groups: 0

Topological Properties
Globularity: 0.0149111	Sterimol/B1: 2.50182	Sterimol/B2: 3.08292	Sterimol/B3: 4.82178
Sterimol/B4: 5.01488	Sterimol/L: 17.4147

Surface and Volume Properties
Accessible surface: 539.209	Positive charged surface: 326.666	Negative charged surface: 207.264	Volume: 289.25
Hydrophobic surface: 318.508	Hydrophilic surface: 220.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs02681619
PUBCHEM-ZINC00424662