MMsINC Database Search


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MMsINC code: MMs00243872

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1nc2cc(OC)ccc2cc1C#N

InChI:

InChI=1/C21H19N3O3S/c1-3-27-19-7-5-4-6-17(19)23-20(25)13-28-21-15(12-22)10-14-8-9-16(26-2)11-18(14)24-21/h4-11H,3,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.422 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.08141	SlogP: 4.24458	Reactive groups: 0

Topological Properties
Globularity: 0.0178644	Sterimol/B1: 2.21861	Sterimol/B2: 2.38781	Sterimol/B3: 3.82383
Sterimol/B4: 11.164	Sterimol/L: 18.0291

Surface and Volume Properties
Accessible surface: 690.132	Positive charged surface: 435.283	Negative charged surface: 249.713	Volume: 367.5
Hydrophobic surface: 495.195	Hydrophilic surface: 194.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.