MMsINC Database Search


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MMsINC code: MMs02596037

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S\1\C(=C/c2n(ccc2)C)\C(=O)N/C/1=N/c1ccc(cc1)C

InChI:

InChI=1/C16H15N3OS/c1-11-5-7-12(8-6-11)17-16-18-15(20)14(21-16)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,17,18,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3078 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -3.97336	SlogP: 3.58432	Reactive groups: 0

Topological Properties
Globularity: 0.0493131	Sterimol/B1: 3.16513	Sterimol/B2: 3.22283	Sterimol/B3: 4.06414
Sterimol/B4: 5.19293	Sterimol/L: 17.0931

Surface and Volume Properties
Accessible surface: 539.448	Positive charged surface: 320.526	Negative charged surface: 218.921	Volume: 282.5
Hydrophobic surface: 417.059	Hydrophilic surface: 122.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.