MMsINC Database Search


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MMsINC code: MMs03430798

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C21H19N5O2S/c1-14-5-3-6-18-19(13-15(2)24-20(14)18)25-16-7-9-17(10-8-16)29(27,28)26-21-22-11-4-12-23-21/h3-13H,1-2H3,(H,24,25)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5965 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -5.23404	SlogP: 4.18604	Reactive groups: 0

Topological Properties
Globularity: 0.134601	Sterimol/B1: 4.52838	Sterimol/B2: 4.70891	Sterimol/B3: 5.81307
Sterimol/B4: 5.948	Sterimol/L: 17.5364

Surface and Volume Properties
Accessible surface: 650.675	Positive charged surface: 393.368	Negative charged surface: 252.367	Volume: 363.5
Hydrophobic surface: 517.034	Hydrophilic surface: 133.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.