MMsINC Database Search


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MMsINC code: MMs03946139

Type: Neutral
Formula: C₁₈H₁₇N₄OS+

SMILES:

s1cc(nc1Nc1cc(O)ccc1)-c1[n+]2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C18H16N4OS/c1-11-6-7-22-16(8-11)19-12(2)17(22)15-10-24-18(21-15)20-13-4-3-5-14(23)9-13/h3-10H,1-2H3,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4297 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -5.46393	SlogP: 3.94294	Reactive groups: 0

Topological Properties
Globularity: 0.038602	Sterimol/B1: 2.79403	Sterimol/B2: 3.23976	Sterimol/B3: 4.2591
Sterimol/B4: 6.97478	Sterimol/L: 18.0375

Surface and Volume Properties
Accessible surface: 581.425	Positive charged surface: 364.486	Negative charged surface: 216.939	Volume: 314.375
Hydrophobic surface: 434.217	Hydrophilic surface: 147.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.