MMsINC Database Search


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MMsINC code: MMs00122774

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nc(cc(n1)C)C

InChI:

InChI=1/C16H15N3OS/c1-10-7-11(2)19-16(18-10)21-9-15(20)13-8-17-14-6-4-3-5-12(13)14/h3-8,17H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3393 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.92681	SlogP: 3.54974	Reactive groups: 0

Topological Properties
Globularity: 0.00636787	Sterimol/B1: 1.969	Sterimol/B2: 2.51263	Sterimol/B3: 2.51725
Sterimol/B4: 6.79829	Sterimol/L: 17.803

Surface and Volume Properties
Accessible surface: 548.61	Positive charged surface: 304.807	Negative charged surface: 237.692	Volume: 282.5
Hydrophobic surface: 415.583	Hydrophilic surface: 133.027

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.