MMsINC Database Search


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MMsINC code: MMs01080331

Type: Neutral
Formula: C₁₇H₁₈N₆O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\N=C(\C#N)/C(OCC)=O)cc1

InChI:

InChI=1/C17H18N6O4S/c1-4-27-16(24)15(10-18)22-21-13-5-7-14(8-6-13)28(25,26)23-17-19-11(2)9-12(3)20-17/h5-9,21H,4H2,1-3H3,(H,19,20,23)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3027 kcal/mol

Physical Properties
Molecular Weight: 402.435 g/mol	logS: -4.44378	SlogP: 1.74882	Reactive groups: 0

Topological Properties
Globularity: 0.0817244	Sterimol/B1: 2.31103	Sterimol/B2: 3.62362	Sterimol/B3: 5.24262
Sterimol/B4: 8.8362	Sterimol/L: 16.4986

Surface and Volume Properties
Accessible surface: 665.323	Positive charged surface: 378.789	Negative charged surface: 286.534	Volume: 353.625
Hydrophobic surface: 395.518	Hydrophilic surface: 269.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.