MMsINC Database Search


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MMsINC code: MMs02249909

Type: Neutral
Formula: C₁₁H₈N₄O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N=C=S)cc1

InChI:

InChI=1/C11H8N4O2S2/c16-19(17,15-11-12-6-1-7-13-11)10-4-2-9(3-5-10)14-8-18/h1-7H,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.79926 kcal/mol

Physical Properties
Molecular Weight: 292.343 g/mol	logS: -3.73491	SlogP: 2.0117	Reactive groups: 1

Topological Properties
Globularity: 0.103716	Sterimol/B1: 2.7924	Sterimol/B2: 3.99409	Sterimol/B3: 4.34902
Sterimol/B4: 7.22717	Sterimol/L: 13.2738

Surface and Volume Properties
Accessible surface: 467.363	Positive charged surface: 232.38	Negative charged surface: 234.983	Volume: 236.75
Hydrophobic surface: 237.48	Hydrophilic surface: 229.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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.