MMsINC Database Search


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MMsINC code: MMs01149076

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1c1onc(n1)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C19H19N3O3S/c1-14-9-11-15(12-10-14)18-20-19(25-21-18)17-8-5-13-22(17)26(23,24)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2258 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -5.89149	SlogP: 3.66632	Reactive groups: 0

Topological Properties
Globularity: 0.0680022	Sterimol/B1: 3.92526	Sterimol/B2: 4.21793	Sterimol/B3: 4.5124
Sterimol/B4: 6.68651	Sterimol/L: 17.944

Surface and Volume Properties
Accessible surface: 622.861	Positive charged surface: 342.551	Negative charged surface: 280.31	Volume: 337.75
Hydrophobic surface: 537.212	Hydrophilic surface: 85.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.