MMsINC Database Search


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MMsINC code: MMs01602340

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

s1cccc1CN(S(=O)(=O)C=1CCc2c(C=1)cccc2)C

InChI:

InChI=1/C16H17NO2S2/c1-17(12-15-7-4-10-20-15)21(18,19)16-9-8-13-5-2-3-6-14(13)11-16/h2-7,10-11H,8-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5407 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.45421	SlogP: 3.76337	Reactive groups: 0

Topological Properties
Globularity: 0.0548253	Sterimol/B1: 2.06951	Sterimol/B2: 3.03331	Sterimol/B3: 4.33235
Sterimol/B4: 6.44089	Sterimol/L: 17.06

Surface and Volume Properties
Accessible surface: 531.358	Positive charged surface: 295.46	Negative charged surface: 235.898	Volume: 293
Hydrophobic surface: 481.846	Hydrophilic surface: 49.512

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.