MMsINC Database Search


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MMsINC code: MMs03501530

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S=C(Nc1ccc(OCC)cc1)N(Cc1ccncc1)Cc1cccnc1

InChI:

InChI=1/C21H22N4OS/c1-2-26-20-7-5-19(6-8-20)24-21(27)25(15-17-9-12-22-13-10-17)16-18-4-3-11-23-14-18/h3-14H,2,15-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.273 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -4.17289	SlogP: 4.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0666015	Sterimol/B1: 3.75895	Sterimol/B2: 3.94545	Sterimol/B3: 6.25929
Sterimol/B4: 7.37836	Sterimol/L: 17.1859

Surface and Volume Properties
Accessible surface: 653.691	Positive charged surface: 445.226	Negative charged surface: 208.465	Volume: 367.875
Hydrophobic surface: 537.539	Hydrophilic surface: 116.152

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.