MMsINC Database Search


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MMsINC code: MMs01053836

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1ccc(-n2nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0507 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.83502	SlogP: 3.28994	Reactive groups: 0

Topological Properties
Globularity: 0.194119	Sterimol/B1: 2.13259	Sterimol/B2: 3.98443	Sterimol/B3: 5.27959
Sterimol/B4: 7.956	Sterimol/L: 13.676

Surface and Volume Properties
Accessible surface: 550.249	Positive charged surface: 290.459	Negative charged surface: 259.79	Volume: 302.375
Hydrophobic surface: 441.538	Hydrophilic surface: 108.711

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.