MMsINC Database Search


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MMsINC code: MMs01065695

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NC1CCCc2c1cccc2)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C19H19N3O2S/c23-25(24,17-11-9-16(10-12-17)22-14-4-13-20-22)21-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,4-5,7,9-14,19,21H,3,6,8H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3994 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.04553	SlogP: 3.32367	Reactive groups: 0

Topological Properties
Globularity: 0.157338	Sterimol/B1: 2.52241	Sterimol/B2: 3.66145	Sterimol/B3: 4.7456
Sterimol/B4: 8.57357	Sterimol/L: 15.6264

Surface and Volume Properties
Accessible surface: 574.96	Positive charged surface: 321.939	Negative charged surface: 253.02	Volume: 330
Hydrophobic surface: 469.373	Hydrophilic surface: 105.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.