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MMsINC code: MMs00601207

Type: Neutral
Formula: C₁₄H₁₁N₄S+

SMILES:

s1nc2c(n1)ccc1[nH+]c([nH]c12)Cc1ccccc1

InChI:

InChI=1/C14H10N4S/c1-2-4-9(5-3-1)8-12-15-10-6-7-11-14(13(10)16-12)18-19-17-11/h1-7H,8H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3081 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.92469	SlogP: 2.57747	Reactive groups: 0

Topological Properties
Globularity: 0.0773598	Sterimol/B1: 3.36087	Sterimol/B2: 3.64466	Sterimol/B3: 3.65068
Sterimol/B4: 4.79626	Sterimol/L: 15.0919

Surface and Volume Properties
Accessible surface: 475.945	Positive charged surface: 313.325	Negative charged surface: 162.62	Volume: 246.125
Hydrophobic surface: 298.161	Hydrophilic surface: 177.784

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00601208
CHEMBRIDGE-ZINC00284290