MMsINC Database Search


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MMsINC code: MMs02132472

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1c1cccnc1)c1ccccc1

InChI:

InChI=1/C15H16N2O2S/c18-20(19,14-7-2-1-3-8-14)17-11-5-9-15(17)13-6-4-10-16-12-13/h1-4,6-8,10,12,15H,5,9,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2249 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -2.36058	SlogP: 2.7029	Reactive groups: 0

Topological Properties
Globularity: 0.190615	Sterimol/B1: 2.6953	Sterimol/B2: 3.73787	Sterimol/B3: 4.98302
Sterimol/B4: 6.91805	Sterimol/L: 11.8379

Surface and Volume Properties
Accessible surface: 456.064	Positive charged surface: 283.669	Negative charged surface: 172.395	Volume: 266.25
Hydrophobic surface: 391.581	Hydrophilic surface: 64.483

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.