MMsINC Database Search


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MMsINC code: MMs02137058

Type: Neutral
Formula: C₁₅H₁₅NO₂S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C15H15NO2S2/c17-20(18,15-7-4-12-19-15)16-10-8-14(9-11-16)13-5-2-1-3-6-13/h1-8,12H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0585 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -3.57752	SlogP: 3.2261	Reactive groups: 0

Topological Properties
Globularity: 0.136854	Sterimol/B1: 3.69379	Sterimol/B2: 3.79721	Sterimol/B3: 4.01046
Sterimol/B4: 5.9039	Sterimol/L: 12.8992

Surface and Volume Properties
Accessible surface: 504.441	Positive charged surface: 264.581	Negative charged surface: 239.859	Volume: 275.625
Hydrophobic surface: 431.441	Hydrophilic surface: 73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.