MMsINC Database Search


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MMsINC code: MMs00879216

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C17H19N3O2S/c1-4-20-13(3)18-16-11-15(9-10-17(16)20)23(21,22)19-14-7-5-12(2)6-8-14/h5-11,19H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.063 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -4.15385	SlogP: 3.74024	Reactive groups: 0

Topological Properties
Globularity: 0.101661	Sterimol/B1: 2.51603	Sterimol/B2: 3.40214	Sterimol/B3: 3.93656
Sterimol/B4: 8.65924	Sterimol/L: 14.4652

Surface and Volume Properties
Accessible surface: 565.917	Positive charged surface: 339.519	Negative charged surface: 226.399	Volume: 309.5
Hydrophobic surface: 436.981	Hydrophilic surface: 128.936

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.