MMsINC Database Search


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MMsINC code: MMs02282575

Type: Neutral
Formula: C₁₉H₁₆N₄S₂

SMILES:

s1c2ncnc(Nc3ccc(cc3)C)c2nc1SCc1ccccc1

InChI:

InChI=1/C19H16N4S2/c1-13-7-9-15(10-8-13)22-17-16-18(21-12-20-17)25-19(23-16)24-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.248 kcal/mol

Physical Properties
Molecular Weight: 364.497 g/mol	logS: -7.53389	SlogP: 5.69702	Reactive groups: 0

Topological Properties
Globularity: 0.0276669	Sterimol/B1: 3.18839	Sterimol/B2: 3.54366	Sterimol/B3: 3.84968
Sterimol/B4: 6.41876	Sterimol/L: 20.7428

Surface and Volume Properties
Accessible surface: 632.117	Positive charged surface: 357.439	Negative charged surface: 274.679	Volume: 337.75
Hydrophobic surface: 478.274	Hydrophilic surface: 153.843

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

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Ions/Tautomers related molecules: no related molecules available.