MMsINC Database Search


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MMsINC code: MMs01006001

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2709 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.94132	SlogP: 4.32287	Reactive groups: 0

Topological Properties
Globularity: 0.0602565	Sterimol/B1: 3.06056	Sterimol/B2: 4.63961	Sterimol/B3: 5.14502
Sterimol/B4: 6.83347	Sterimol/L: 17.8834

Surface and Volume Properties
Accessible surface: 664.457	Positive charged surface: 400.355	Negative charged surface: 264.102	Volume: 364
Hydrophobic surface: 576.138	Hydrophilic surface: 88.319

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.