MMsINC Database Search


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MMsINC code: MMs02345600

Type: Neutral
Formula: C₁₈H₁₀N₈O₂S

SMILES:

S(=O)(=O)(c1ccc(NN=C(C#N)C#N)cc1)c1ccc(NN=C(C#N)C#N)cc1

InChI:

InChI=1/C18H10N8O2S/c19-9-15(10-20)25-23-13-1-5-17(6-2-13)29(27,28)18-7-3-14(4-8-18)24-26-16(11-21)12-22/h1-8,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.492 kcal/mol

Physical Properties
Molecular Weight: 402.398 g/mol	logS: -5.16477	SlogP: 2.14954	Reactive groups: 0

Topological Properties
Globularity: 0.105455	Sterimol/B1: 2.8697	Sterimol/B2: 4.75926	Sterimol/B3: 5.11578
Sterimol/B4: 5.96536	Sterimol/L: 19.3215

Surface and Volume Properties
Accessible surface: 671.352	Positive charged surface: 284.837	Negative charged surface: 386.515	Volume: 345.625
Hydrophobic surface: 252.616	Hydrophilic surface: 418.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.