MMsINC Database Search


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MMsINC code: MMs02031203

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)C1=Nn2cc(nc2C=C1)-c1ccccc1

InChI:

InChI=1/C21H18N4OS/c1-15-6-5-9-17(12-15)22-20(26)14-27-21-11-10-19-23-18(13-25(19)24-21)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6966 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -6.79456	SlogP: 4.41882	Reactive groups: 0

Topological Properties
Globularity: 0.00959192	Sterimol/B1: 2.34911	Sterimol/B2: 3.04828	Sterimol/B3: 3.79682
Sterimol/B4: 8.27775	Sterimol/L: 21.4084

Surface and Volume Properties
Accessible surface: 657.412	Positive charged surface: 368.308	Negative charged surface: 289.104	Volume: 355.75
Hydrophobic surface: 536.115	Hydrophilic surface: 121.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.