MMsINC Database Search


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MMsINC code: MMs01053831

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H17N3O2S/c1-2-14-6-3-4-7-17(14)19-23(21,22)16-10-8-15(9-11-16)20-13-5-12-18-20/h3-13,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7281 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.87632	SlogP: 3.23547	Reactive groups: 0

Topological Properties
Globularity: 0.235692	Sterimol/B1: 2.32417	Sterimol/B2: 2.48262	Sterimol/B3: 6.9306
Sterimol/B4: 6.94945	Sterimol/L: 13.4565

Surface and Volume Properties
Accessible surface: 531.429	Positive charged surface: 290.085	Negative charged surface: 241.343	Volume: 302.75
Hydrophobic surface: 407.815	Hydrophilic surface: 123.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.