MMsINC Database Search


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MMsINC code: MMs03210561

Type: Neutral
Formula: C₂₂H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2cccc4)cc(N(C)C)cc3)cc1)C

InChI:

InChI=1/C22H22N4O2S/c1-26(2)17-12-13-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23-15-8-10-16(11-9-15)25-29(3,27)28/h4-14,25H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.801 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -5.20581	SlogP: 4.5691	Reactive groups: 0

Topological Properties
Globularity: 0.0988599	Sterimol/B1: 2.00767	Sterimol/B2: 4.10256	Sterimol/B3: 4.47052
Sterimol/B4: 10.4375	Sterimol/L: 17.3028

Surface and Volume Properties
Accessible surface: 658.055	Positive charged surface: 415.796	Negative charged surface: 237.393	Volume: 378.875
Hydrophobic surface: 524.501	Hydrophilic surface: 133.554

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.