MMsINC Database Search


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MMsINC code: MMs03430792

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(Nc2cc(nc3c2cc(cc3)C)C)cc1

InChI:

InChI=1/C21H19N5O2S/c1-14-4-9-19-18(12-14)20(13-15(2)24-19)25-16-5-7-17(8-6-16)29(27,28)26-21-22-10-3-11-23-21/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)=60.3547 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -5.54749	SlogP: 4.18604	Reactive groups: 0

Topological Properties
Globularity: 0.0347854	Sterimol/B1: 1.969	Sterimol/B2: 2.83533	Sterimol/B3: 3.66647
Sterimol/B4: 9.61602	Sterimol/L: 17.6121

Surface and Volume Properties
Accessible surface: 650.972	Positive charged surface: 392.286	Negative charged surface: 254.312	Volume: 366.5
Hydrophobic surface: 508.981	Hydrophilic surface: 141.991

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.