MMsINC Database Search


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MMsINC code: MMs00833522

Type: Neutral
Formula: C₁₇H₁₉NO₂S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)CC)C1c1ccccc1

InChI:

InChI=1/C17H19NO2S2/c1-2-14-8-10-16(11-9-14)22(19,20)18-12-13-21-17(18)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5642 kcal/mol

Physical Properties
Molecular Weight: 333.476 g/mol	logS: -5.07693	SlogP: 3.78077	Reactive groups: 0

Topological Properties
Globularity: 0.119618	Sterimol/B1: 3.68815	Sterimol/B2: 3.99399	Sterimol/B3: 4.17287
Sterimol/B4: 6.71446	Sterimol/L: 14.2482

Surface and Volume Properties
Accessible surface: 513.98	Positive charged surface: 301.872	Negative charged surface: 212.109	Volume: 305.875
Hydrophobic surface: 395.123	Hydrophilic surface: 118.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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.