MMsINC Database Search


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MMsINC code: MMs01851835

Type: Neutral
Formula: C₂₂H₂₄N₄O₂S

SMILES:

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

InChI:

InChI=1/C22H24N4O2S/c1-13(2)12-26-21(23)20(29(27,28)16-10-9-14(3)15(4)11-16)19-22(26)25-18-8-6-5-7-17(18)24-19/h5-11,13H,12,23H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.125 kcal/mol

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -6.22169	SlogP: 4.53874	Reactive groups: 0

Topological Properties
Globularity: 0.0989095	Sterimol/B1: 2.22383	Sterimol/B2: 3.6787	Sterimol/B3: 6.18518
Sterimol/B4: 9.28922	Sterimol/L: 16.1562

Surface and Volume Properties
Accessible surface: 667.119	Positive charged surface: 394.913	Negative charged surface: 272.207	Volume: 383.25
Hydrophobic surface: 520.461	Hydrophilic surface: 146.658

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.