MMsINC Database Search


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MMsINC code: MMs02152143

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1[nH]nc(c1)-c1ccc(cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C19H21N3O2S/c1-19(2,3)15-11-9-14(10-12-15)17-13-18(21-20-17)22-25(23,24)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6214 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -6.20878	SlogP: 4.175	Reactive groups: 0

Topological Properties
Globularity: 0.0875404	Sterimol/B1: 3.50892	Sterimol/B2: 3.8336	Sterimol/B3: 3.84212
Sterimol/B4: 6.18162	Sterimol/L: 16.4868

Surface and Volume Properties
Accessible surface: 606.728	Positive charged surface: 332.695	Negative charged surface: 274.033	Volume: 336.875
Hydrophobic surface: 427.294	Hydrophilic surface: 179.434

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.