MMsINC Database Search


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MMsINC code: MMs02812352

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

S(=O)(=O)(C)c1ccc(-n2ncc(c2)-c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C19H15N3O2S/c1-25(23,24)17-9-7-16(8-10-17)22-13-15(12-20-22)19-11-6-14-4-2-3-5-18(14)21-19/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3236 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.6632	SlogP: 3.491	Reactive groups: 0

Topological Properties
Globularity: 0.0138521	Sterimol/B1: 2.03054	Sterimol/B2: 3.89981	Sterimol/B3: 4.2104
Sterimol/B4: 6.12553	Sterimol/L: 18.9634

Surface and Volume Properties
Accessible surface: 583.736	Positive charged surface: 289.726	Negative charged surface: 288.815	Volume: 318.25
Hydrophobic surface: 466.049	Hydrophilic surface: 117.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.