MMsINC Database Search


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MMsINC code: MMs00259768

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1cc(C)c(cc1)C)\Nc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C21H23N5O2S/c1-14-10-11-18(12-15(14)2)24-21(25-20-22-16(3)13-17(4)23-20)26-29(27,28)19-8-6-5-7-9-19/h5-13H,1-4H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0249 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -6.47299	SlogP: 3.97918	Reactive groups: 0

Topological Properties
Globularity: 0.0512227	Sterimol/B1: 2.883	Sterimol/B2: 3.38941	Sterimol/B3: 4.05919
Sterimol/B4: 9.83236	Sterimol/L: 16.6366

Surface and Volume Properties
Accessible surface: 679.224	Positive charged surface: 385.468	Negative charged surface: 293.756	Volume: 380.875
Hydrophobic surface: 582.776	Hydrophilic surface: 96.448

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.