MMsINC Database Search


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MMsINC code: MMs01227701

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2S/c1-2-23-16-10-6-5-9-15(16)21-17(22)11-24-18-13-7-3-4-8-14(13)19-12-20-18/h3-10,12H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0853 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.8411	SlogP: 3.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0148403	Sterimol/B1: 1.969	Sterimol/B2: 2.32742	Sterimol/B3: 3.42877
Sterimol/B4: 8.67199	Sterimol/L: 17.9709

Surface and Volume Properties
Accessible surface: 611.375	Positive charged surface: 386.401	Negative charged surface: 219.003	Volume: 317.25
Hydrophobic surface: 450.161	Hydrophilic surface: 161.214

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.