MMsINC Database Search


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MMsINC code: MMs02074904

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

s1cccc1C(N1CCc2c(C1)cccc2)CNS(=O)(=O)C

InChI:

InChI=1/C16H20N2O2S2/c1-22(19,20)17-11-15(16-7-4-10-21-16)18-9-8-13-5-2-3-6-14(13)12-18/h2-7,10,15,17H,8-9,11-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2766 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -2.82323	SlogP: 2.75857	Reactive groups: 0

Topological Properties
Globularity: 0.139253	Sterimol/B1: 2.44018	Sterimol/B2: 3.77749	Sterimol/B3: 4.05598
Sterimol/B4: 8.99626	Sterimol/L: 13.7955

Surface and Volume Properties
Accessible surface: 545.459	Positive charged surface: 304.47	Negative charged surface: 240.989	Volume: 306.625
Hydrophobic surface: 468.877	Hydrophilic surface: 76.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02074905
IFLAB-ZINC05153265