MMsINC Database Search


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MMsINC code: MMs00441673

Type: Neutral
Formula: C₂₂H₂₅N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1cccc(C)c1C)\Nc1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9831 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -6.63346	SlogP: 4.2876	Reactive groups: 0

Topological Properties
Globularity: 0.0513337	Sterimol/B1: 2.77787	Sterimol/B2: 3.54228	Sterimol/B3: 3.73315
Sterimol/B4: 10.2708	Sterimol/L: 17.7636

Surface and Volume Properties
Accessible surface: 696.918	Positive charged surface: 418.845	Negative charged surface: 278.073	Volume: 400.875
Hydrophobic surface: 608.645	Hydrophilic surface: 88.273

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.