MMsINC Database Search


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MMsINC code: MMs01363455

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H19N5O2S2/c1-2-14-4-6-15(7-5-14)22-19(27)23-16-8-10-17(11-9-16)28(25,26)24-18-20-12-3-13-21-18/h3-13H,2H2,1H3,(H,20,21,24)(H2,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8404 kcal/mol

Physical Properties
Molecular Weight: 413.526 g/mol	logS: -6.62427	SlogP: 3.64867	Reactive groups: 0

Topological Properties
Globularity: 0.0545294	Sterimol/B1: 3.74746	Sterimol/B2: 4.83557	Sterimol/B3: 5.09244
Sterimol/B4: 5.35603	Sterimol/L: 20.1697

Surface and Volume Properties
Accessible surface: 659.868	Positive charged surface: 394.659	Negative charged surface: 265.209	Volume: 364.875
Hydrophobic surface: 440.699	Hydrophilic surface: 219.169

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.