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MMsINC code: MMs02403120

Type: Neutral
Formula: C₁₉H₁₈N₄S+2

SMILES:

S(C(c1ccccc1)c1ccccc1)c1cc([nH+]c2[nH+]c[nH]c12)N

InChI:

InChI=1/C19H16N4S/c20-16-11-15(17-19(23-16)22-12-21-17)24-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18H,(H3,20,21,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6654 kcal/mol

Physical Properties
Molecular Weight: 334.447 g/mol	logS: -6.32406	SlogP: 3.3555	Reactive groups: 0

Topological Properties
Globularity: 0.158363	Sterimol/B1: 3.57164	Sterimol/B2: 4.60076	Sterimol/B3: 4.74898
Sterimol/B4: 6.72882	Sterimol/L: 14.4163

Surface and Volume Properties
Accessible surface: 562.07	Positive charged surface: 378.638	Negative charged surface: 183.432	Volume: 325.25
Hydrophobic surface: 368.331	Hydrophilic surface: 193.739

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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Ions/Tautomers related molecules

MMs02403121
NCID-ZINC04772420