MMsINC Database Search


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MMsINC code: MMs00892630

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C23H22N4O2S/c1-14-10-11-18(29-4)17(12-14)26-22(28)20-15(2)19-21(24-13-25-23(19)30-20)27(3)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.662 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -7.42288	SlogP: 5.33694	Reactive groups: 0

Topological Properties
Globularity: 0.068818	Sterimol/B1: 1.969	Sterimol/B2: 4.32916	Sterimol/B3: 4.57563
Sterimol/B4: 9.69825	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 683.57	Positive charged surface: 433.274	Negative charged surface: 248.885	Volume: 392.625
Hydrophobic surface: 582.972	Hydrophilic surface: 100.598

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.