MMsINC Database Search


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MMsINC code: MMs00735539

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S=C(Nc1ccc(OC)cc1OC)Nc1ncccc1C

InChI:

InChI=1/C15H17N3O2S/c1-10-5-4-8-16-14(10)18-15(21)17-12-7-6-11(19-2)9-13(12)20-3/h4-9H,1-3H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.265 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.78304	SlogP: 3.21612	Reactive groups: 0

Topological Properties
Globularity: 0.038505	Sterimol/B1: 2.20176	Sterimol/B2: 4.0395	Sterimol/B3: 4.28141
Sterimol/B4: 6.23452	Sterimol/L: 16.242

Surface and Volume Properties
Accessible surface: 550.183	Positive charged surface: 397.089	Negative charged surface: 153.094	Volume: 283.625
Hydrophobic surface: 450.201	Hydrophilic surface: 99.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.