MMsINC Database Search


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MMsINC code: MMs03743418

Type: Neutral
Formula: C₁₇H₁₆N₆O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2ncccc2)cc1

InChI:

InChI=1/C17H16N6O2S2/c24-27(25,23-16-19-10-3-11-20-16)15-7-5-13(6-8-15)22-17(26)21-12-14-4-1-2-9-18-14/h1-11H,12H2,(H,19,20,23)(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7754 kcal/mol

Physical Properties
Molecular Weight: 400.487 g/mol	logS: -4.47395	SlogP: 2.4254	Reactive groups: 0

Topological Properties
Globularity: 0.0405414	Sterimol/B1: 2.42775	Sterimol/B2: 4.46514	Sterimol/B3: 5.01211
Sterimol/B4: 5.9582	Sterimol/L: 19.5903

Surface and Volume Properties
Accessible surface: 634.15	Positive charged surface: 385.403	Negative charged surface: 248.747	Volume: 342.625
Hydrophobic surface: 417.303	Hydrophilic surface: 216.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.