MMsINC Database Search


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MMsINC code: MMs01893936

Type: Neutral
Formula: C₂₂H₂₅N₅O₂S

SMILES:

S(=O)(=O)(\N=C(\Nc1ccc(cc1)CC)/Nc1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H25N5O2S/c1-5-18-8-10-19(11-9-18)25-22(26-21-23-16(3)14-17(4)24-21)27-30(28,29)20-12-6-15(2)7-13-20/h6-14H,5H2,1-4H3,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3962 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -6.98821	SlogP: 4.23313	Reactive groups: 0

Topological Properties
Globularity: 0.0468645	Sterimol/B1: 2.76227	Sterimol/B2: 3.1664	Sterimol/B3: 4.5927
Sterimol/B4: 9.22553	Sterimol/L: 19.5018

Surface and Volume Properties
Accessible surface: 708.557	Positive charged surface: 434.493	Negative charged surface: 274.065	Volume: 400.5
Hydrophobic surface: 589.819	Hydrophilic surface: 118.738

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.