MMsINC Database Search


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MMsINC code: MMs00134100

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(CC(=O)N)c1nc(nc2c1cc(OC)cc2)-c1ccccc1

InChI:

InChI=1/C17H15N3O2S/c1-22-12-7-8-14-13(9-12)17(23-10-15(18)21)20-16(19-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0789 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -6.48168	SlogP: 2.8828	Reactive groups: 0

Topological Properties
Globularity: 0.00646695	Sterimol/B1: 2.37431	Sterimol/B2: 2.37621	Sterimol/B3: 6.31433
Sterimol/B4: 7.29739	Sterimol/L: 15.6692

Surface and Volume Properties
Accessible surface: 566.653	Positive charged surface: 340.526	Negative charged surface: 215.31	Volume: 299.5
Hydrophobic surface: 386.833	Hydrophilic surface: 179.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.