MMsINC Database Search


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MMsINC code: MMs02737574

Type: Neutral
Formula: C₂₁H₁₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-n1c3c(nc1)cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C21H15N5O2S/c27-29(28,15-8-2-1-3-9-15)25-20-21(24-17-11-5-4-10-16(17)23-20)26-14-22-18-12-6-7-13-19(18)26/h1-14H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.544 kcal/mol

Physical Properties
Molecular Weight: 401.45 g/mol	logS: -5.10601	SlogP: 3.7695	Reactive groups: 0

Topological Properties
Globularity: 0.177065	Sterimol/B1: 2.47536	Sterimol/B2: 3.41262	Sterimol/B3: 6.43177
Sterimol/B4: 9.18451	Sterimol/L: 14.4902

Surface and Volume Properties
Accessible surface: 616.481	Positive charged surface: 309.088	Negative charged surface: 307.393	Volume: 350.75
Hydrophobic surface: 489.536	Hydrophilic surface: 126.945

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.