MMsINC Database Search


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MMsINC code: MMs00371273

Type: Neutral
Formula: C₂₃H₁₉N₅S

SMILES:

S=C/1N(N=C(C)\C\1=C\Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C23H19N5S/c1-17-22(23(29)28(27-17)21-10-6-3-7-11-21)16-24-18-12-14-20(15-13-18)26-25-19-8-4-2-5-9-19/h2-16,24H,1H3/b22-16-,26-25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.721 kcal/mol

Physical Properties
Molecular Weight: 397.506 g/mol	logS: -7.17594	SlogP: 6.6213	Reactive groups: 0

Topological Properties
Globularity: 0.0292952	Sterimol/B1: 2.03259	Sterimol/B2: 2.86915	Sterimol/B3: 3.97259
Sterimol/B4: 9.22752	Sterimol/L: 18.89

Surface and Volume Properties
Accessible surface: 672.149	Positive charged surface: 335.669	Negative charged surface: 336.479	Volume: 379.875
Hydrophobic surface: 599.153	Hydrophilic surface: 72.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.