MMsINC Database Search


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MMsINC code: MMs01703139

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

s1c2c(nc1C(N(C(=O)COc1ccccc1C#N)C)C)cccc2

InChI:

InChI=1/C19H17N3O2S/c1-13(19-21-15-8-4-6-10-17(15)25-19)22(2)18(23)12-24-16-9-5-3-7-14(16)11-20/h3-10,13H,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.811 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.46481	SlogP: 3.86188	Reactive groups: 0

Topological Properties
Globularity: 0.109669	Sterimol/B1: 2.09637	Sterimol/B2: 4.51372	Sterimol/B3: 5.08606
Sterimol/B4: 7.43735	Sterimol/L: 17.469

Surface and Volume Properties
Accessible surface: 619.645	Positive charged surface: 348.084	Negative charged surface: 271.561	Volume: 329.875
Hydrophobic surface: 467.979	Hydrophilic surface: 151.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.