MMsINC Database Search


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MMsINC code: MMs00088752

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCn2c(nc3c2cccc3)C1)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2S/c1-13-6-8-14(9-7-13)23(21,22)19-10-11-20-16-5-3-2-4-15(16)18-17(20)12-19/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1391 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.83463	SlogP: 3.08202	Reactive groups: 0

Topological Properties
Globularity: 0.0420359	Sterimol/B1: 2.25059	Sterimol/B2: 3.89862	Sterimol/B3: 4.24069
Sterimol/B4: 5.39086	Sterimol/L: 17.8214

Surface and Volume Properties
Accessible surface: 550.714	Positive charged surface: 316.315	Negative charged surface: 234.398	Volume: 300.625
Hydrophobic surface: 466.613	Hydrophilic surface: 84.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.