MMsINC Database Search


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MMsINC code: MMs01954252

Type: Neutral
Formula: C₁₉H₁₆N₄S

SMILES:

S(Cc1ccccc1C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C19H16N4S/c1-14-7-5-6-8-15(14)12-24-19-17-11-22-23(18(17)20-13-21-19)16-9-3-2-4-10-16/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8576 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -6.62731	SlogP: 4.68262	Reactive groups: 0

Topological Properties
Globularity: 0.0535246	Sterimol/B1: 2.24772	Sterimol/B2: 2.85005	Sterimol/B3: 5.23308
Sterimol/B4: 5.80124	Sterimol/L: 19.2566

Surface and Volume Properties
Accessible surface: 585.081	Positive charged surface: 351.252	Negative charged surface: 228.083	Volume: 320.875
Hydrophobic surface: 498.224	Hydrophilic surface: 86.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.