MMsINC Database Search


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MMsINC code: MMs02768991

Type: Neutral
Formula: C₁₈H₁₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(-n2c3c(nc2C)cccc3)cc1

InChI:

InChI=1/C18H15N5O2S/c1-13-21-16-5-2-3-6-17(16)23(13)14-7-9-15(10-8-14)26(24,25)22-18-19-11-4-12-20-18/h2-12H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9 kcal/mol

Physical Properties
Molecular Weight: 365.417 g/mol	logS: -4.68118	SlogP: 2.92472	Reactive groups: 0

Topological Properties
Globularity: 0.0668933	Sterimol/B1: 2.49609	Sterimol/B2: 2.83158	Sterimol/B3: 3.66008
Sterimol/B4: 8.363	Sterimol/L: 15.0933

Surface and Volume Properties
Accessible surface: 578.52	Positive charged surface: 331.181	Negative charged surface: 247.339	Volume: 324.25
Hydrophobic surface: 438.44	Hydrophilic surface: 140.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.