MMsINC Database Search


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MMsINC code: MMs03563699

Type: Neutral
Formula: C₁₉H₁₂N₄OS

SMILES:

s1cccc1C1=NN(C(=O)c2c1cccc2)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H12N4OS/c24-18-13-7-2-1-6-12(13)17(16-10-5-11-25-16)22-23(18)19-20-14-8-3-4-9-15(14)21-19/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.684 kcal/mol

Physical Properties
Molecular Weight: 344.398 g/mol	logS: -6.50533	SlogP: 4.0372	Reactive groups: 0

Topological Properties
Globularity: 0.00665853	Sterimol/B1: 2.54818	Sterimol/B2: 3.1753	Sterimol/B3: 3.58036
Sterimol/B4: 8.63277	Sterimol/L: 15.5906

Surface and Volume Properties
Accessible surface: 561.169	Positive charged surface: 278.585	Negative charged surface: 282.584	Volume: 307.25
Hydrophobic surface: 472.831	Hydrophilic surface: 88.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.