MMsINC Database Search


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MMsINC code: MMs00123650

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8416 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.57888	SlogP: 3.0781	Reactive groups: 0

Topological Properties
Globularity: 0.0498745	Sterimol/B1: 2.35179	Sterimol/B2: 2.49776	Sterimol/B3: 5.4225
Sterimol/B4: 6.05816	Sterimol/L: 17.4608

Surface and Volume Properties
Accessible surface: 563.089	Positive charged surface: 316.006	Negative charged surface: 247.084	Volume: 309
Hydrophobic surface: 441.171	Hydrophilic surface: 121.918

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.