MMsINC Database Search


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MMsINC code: MMs01925009

Type: Neutral
Formula: C₂₂H₂₄N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCCC)c1N)cccc3)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24N4O2S/c1-4-5-12-26-21(23)20(29(27,28)16-11-10-14(2)15(3)13-16)19-22(26)25-18-9-7-6-8-17(18)24-19/h6-11,13H,4-5,12,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.738 kcal/mol

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -6.53514	SlogP: 4.68284	Reactive groups: 0

Topological Properties
Globularity: 0.0851035	Sterimol/B1: 2.13028	Sterimol/B2: 3.66884	Sterimol/B3: 4.62455
Sterimol/B4: 11.3225	Sterimol/L: 16.8074

Surface and Volume Properties
Accessible surface: 680.82	Positive charged surface: 408.776	Negative charged surface: 272.044	Volume: 386.875
Hydrophobic surface: 542.691	Hydrophilic surface: 138.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.