MMsINC Database Search


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MMsINC code: MMs00210168

Type: Neutral
Formula: C₂₂H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CNc1nc2c(n1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H22N4O2S/c1-16-11-13-18(14-12-16)29(27,28)25-19-8-4-3-7-17(19)15-23-22-24-20-9-5-6-10-21(20)26(22)2/h3-14,25H,15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7514 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -6.00045	SlogP: 4.92022	Reactive groups: 0

Topological Properties
Globularity: 0.144915	Sterimol/B1: 2.30913	Sterimol/B2: 3.21603	Sterimol/B3: 6.5514
Sterimol/B4: 9.52438	Sterimol/L: 15.538

Surface and Volume Properties
Accessible surface: 630.012	Positive charged surface: 360.958	Negative charged surface: 269.054	Volume: 380.25
Hydrophobic surface: 518.581	Hydrophilic surface: 111.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.