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MMsINC code: MMs00730962

Type: Tautomer
Formula: C₁₇H₁₆N₄S+2

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c(c[nH]1)-c1ccccc1

InChI:

InChI=1/C17H14N4S/c1-2-6-12(7-3-1)15-10-18-17(21-15)22-11-16-19-13-8-4-5-9-14(13)20-16/h1-10H,11H2,(H,18,21)(H,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8576 kcal/mol

Physical Properties
Molecular Weight: 308.409 g/mol	logS: -5.97806	SlogP: 3.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0107554	Sterimol/B1: 2.28334	Sterimol/B2: 3.22985	Sterimol/B3: 3.6951
Sterimol/B4: 5.65398	Sterimol/L: 19.2443

Surface and Volume Properties
Accessible surface: 578.202	Positive charged surface: 374.582	Negative charged surface: 203.62	Volume: 297.875
Hydrophobic surface: 392.183	Hydrophilic surface: 186.019

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

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Parent related molecule:

MMs00730961
CHEMBRIDGE-ZINC02873572