MMsINC Database Search


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MMsINC code: MMs01735191

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H17N3O2S/c21-23(22,20-10-3-4-11-20)15-7-5-6-14(12-15)16-13-19-9-2-1-8-17(19)18-16/h1-2,5-9,12-13H,3-4,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.233 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.47684	SlogP: 2.8321	Reactive groups: 0

Topological Properties
Globularity: 0.0654023	Sterimol/B1: 2.40056	Sterimol/B2: 3.84345	Sterimol/B3: 4.29978
Sterimol/B4: 7.60387	Sterimol/L: 16.0657

Surface and Volume Properties
Accessible surface: 564.308	Positive charged surface: 324.181	Negative charged surface: 240.127	Volume: 301.625
Hydrophobic surface: 476.004	Hydrophilic surface: 88.304

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.