MMsINC Database Search


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MMsINC code: MMs02005078

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S\1C=C(N/C/1=N\N=C\c1ccc(OC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H19N3O2S/c1-3-24-17-10-6-15(7-11-17)18-13-25-19(21-18)22-20-12-14-4-8-16(23-2)9-5-14/h4-13H,3H2,1-2H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.685 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.99998	SlogP: 4.1188	Reactive groups: 0

Topological Properties
Globularity: 0.00279383	Sterimol/B1: 2.37452	Sterimol/B2: 2.37894	Sterimol/B3: 3.97187
Sterimol/B4: 5.22831	Sterimol/L: 23.1573

Surface and Volume Properties
Accessible surface: 654.865	Positive charged surface: 406.532	Negative charged surface: 248.334	Volume: 341.875
Hydrophobic surface: 505.502	Hydrophilic surface: 149.363

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.