MMsINC Database Search


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MMsINC code: MMs01005907

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1cccc1CCNC(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C21H20N4OS/c26-20(22-14-12-17-8-5-15-27-17)11-10-19-24-18-9-4-13-23-21(18)25(19)16-6-2-1-3-7-16/h1-9,13,15H,10-12,14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5651 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -5.05875	SlogP: 3.77344	Reactive groups: 0

Topological Properties
Globularity: 0.0375717	Sterimol/B1: 2.53111	Sterimol/B2: 3.06719	Sterimol/B3: 3.65781
Sterimol/B4: 9.40819	Sterimol/L: 19.9294

Surface and Volume Properties
Accessible surface: 670.945	Positive charged surface: 399.206	Negative charged surface: 271.739	Volume: 362
Hydrophobic surface: 592.982	Hydrophilic surface: 77.963

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.