MMsINC Database Search


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MMsINC code: MMs01886797

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1\C=N\c1nc2c(n1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H20N4O2S/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/h3-15,25H,1-2H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8373 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.36083	SlogP: 4.79232	Reactive groups: 0

Topological Properties
Globularity: 0.170221	Sterimol/B1: 2.1984	Sterimol/B2: 2.26023	Sterimol/B3: 6.85571
Sterimol/B4: 9.46029	Sterimol/L: 15.685

Surface and Volume Properties
Accessible surface: 636.962	Positive charged surface: 367.35	Negative charged surface: 269.612	Volume: 377.25
Hydrophobic surface: 533.694	Hydrophilic surface: 103.268

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.