MMsINC Database Search


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MMsINC code: MMs01059007

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1cccc1CNC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C21H20N4OS/c1-2-19-24-18-6-3-11-22-21(18)25(19)16-9-7-15(8-10-16)13-20(26)23-14-17-5-4-12-27-17/h3-12H,2,13-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.561 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -5.4776	SlogP: 4.16964	Reactive groups: 0

Topological Properties
Globularity: 0.0390188	Sterimol/B1: 2.56354	Sterimol/B2: 2.78053	Sterimol/B3: 4.70626
Sterimol/B4: 9.02654	Sterimol/L: 20.1517

Surface and Volume Properties
Accessible surface: 666.285	Positive charged surface: 414.13	Negative charged surface: 252.154	Volume: 360.875
Hydrophobic surface: 563.5	Hydrophilic surface: 102.785

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.