MMsINC Database Search


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MMsINC code: MMs02439151

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

S(=O)(=O)(NC1CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H15NO2S/c17-19(18,13-7-2-1-3-8-13)16-15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16H,10-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1718 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.3764	SlogP: 2.74787	Reactive groups: 0

Topological Properties
Globularity: 0.133548	Sterimol/B1: 3.32171	Sterimol/B2: 3.87678	Sterimol/B3: 4.7504
Sterimol/B4: 5.04678	Sterimol/L: 14.1557

Surface and Volume Properties
Accessible surface: 478.582	Positive charged surface: 255.802	Negative charged surface: 222.78	Volume: 255.5
Hydrophobic surface: 411.435	Hydrophilic surface: 67.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.