MMsINC Database Search


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MMsINC code: MMs01604638

Type: Neutral
Formula: C₁₇H₁₅N₃OS

SMILES:

S(CC(=O)N)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H15N3OS/c18-16(21)12-22-17-19-11-15(13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1-11H,12H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1078 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -6.00385	SlogP: 3.1167	Reactive groups: 0

Topological Properties
Globularity: 0.0528697	Sterimol/B1: 3.15936	Sterimol/B2: 3.53824	Sterimol/B3: 3.84049
Sterimol/B4: 7.74475	Sterimol/L: 16.26

Surface and Volume Properties
Accessible surface: 546.807	Positive charged surface: 331.326	Negative charged surface: 215.481	Volume: 293
Hydrophobic surface: 392.671	Hydrophilic surface: 154.136

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.