MMsINC Database Search


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MMsINC code: MMs01922562

Type: Neutral
Formula: C₂₂H₂₄N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C22H24N4O2S/c1-14(2)12-13-26-21(23)20(29(27,28)16-10-8-15(3)9-11-16)19-22(26)25-18-7-5-4-6-17(18)24-19/h4-11,14H,12-13,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.595 kcal/mol

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -6.57644	SlogP: 4.62042	Reactive groups: 0

Topological Properties
Globularity: 0.0887612	Sterimol/B1: 2.15448	Sterimol/B2: 3.16287	Sterimol/B3: 6.28136
Sterimol/B4: 10.1732	Sterimol/L: 17.3142

Surface and Volume Properties
Accessible surface: 681.626	Positive charged surface: 402.094	Negative charged surface: 279.532	Volume: 385.75
Hydrophobic surface: 529.201	Hydrophilic surface: 152.425

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.