MMsINC Database Search


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MMsINC code: MMs03232934

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

S(=O)(C(C)C)C(n1nnc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C17H19N3OS/c1-13(2)22(21)17(12-14-8-4-3-5-9-14)20-16-11-7-6-10-15(16)18-19-20/h3-11,13,17H,12H2,1-2H3/t17-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1677 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -3.67584	SlogP: 3.42517	Reactive groups: 0

Topological Properties
Globularity: 0.186812	Sterimol/B1: 2.09836	Sterimol/B2: 3.43586	Sterimol/B3: 4.39657
Sterimol/B4: 8.26663	Sterimol/L: 14.6589

Surface and Volume Properties
Accessible surface: 547.505	Positive charged surface: 294.697	Negative charged surface: 252.808	Volume: 304.25
Hydrophobic surface: 444.67	Hydrophilic surface: 102.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.