MMsINC Database Search


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MMsINC code: MMs03015490

Type: Neutral
Formula: C₁₆H₁₄N₆O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2cccnc2)cc1

InChI:

InChI=1/C16H14N6O2S2/c23-26(24,22-15-18-9-2-10-19-15)14-6-4-12(5-7-14)20-16(25)21-13-3-1-8-17-11-13/h1-11H,(H,18,19,22)(H2,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0669 kcal/mol

Physical Properties
Molecular Weight: 386.46 g/mol	logS: -4.37699	SlogP: 2.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0423036	Sterimol/B1: 2.88912	Sterimol/B2: 3.95139	Sterimol/B3: 4.64394
Sterimol/B4: 5.20719	Sterimol/L: 19.0229

Surface and Volume Properties
Accessible surface: 595.744	Positive charged surface: 371.637	Negative charged surface: 224.107	Volume: 323.625
Hydrophobic surface: 385.164	Hydrophilic surface: 210.58

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.