MMsINC Database Search


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MMsINC code: MMs00833521

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8548 kcal/mol

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

Topological Properties
Globularity: 0.0949111	Sterimol/B1: 3.48825	Sterimol/B2: 3.81489	Sterimol/B3: 4.6521
Sterimol/B4: 6.7017	Sterimol/L: 16.089

Surface and Volume Properties
Accessible surface: 552.946	Positive charged surface: 316.708	Negative charged surface: 236.238	Volume: 312.125
Hydrophobic surface: 446.399	Hydrophilic surface: 106.547

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.