MMsINC Database Search


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MMsINC code: MMs00024781

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccc(Nc3ccccc3)cc2)ccc1

InChI:

InChI=1/C18H15N3O3S/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h1-13,19H,(H,22,23,24)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2659 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.94807	SlogP: 4.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0246848	Sterimol/B1: 2.84399	Sterimol/B2: 2.93012	Sterimol/B3: 3.87536
Sterimol/B4: 7.19522	Sterimol/L: 18.6286

Surface and Volume Properties
Accessible surface: 598.412	Positive charged surface: 301.369	Negative charged surface: 297.043	Volume: 314
Hydrophobic surface: 459.685	Hydrophilic surface: 138.727

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.