MMsINC Database Search


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MMsINC code: MMs01053830

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1ccc(-n2nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1379 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.52157	SlogP: 3.28994	Reactive groups: 0

Topological Properties
Globularity: 0.170392	Sterimol/B1: 2.3933	Sterimol/B2: 4.70777	Sterimol/B3: 5.85503
Sterimol/B4: 6.25071	Sterimol/L: 15.1629

Surface and Volume Properties
Accessible surface: 536.847	Positive charged surface: 298.857	Negative charged surface: 237.99	Volume: 301.75
Hydrophobic surface: 437.025	Hydrophilic surface: 99.822

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.