MMsINC Database Search


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MMsINC code: MMs01758037

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H20N2O2S/c23-25(24,20-11-10-17-6-4-5-7-18(17)16-20)22-14-12-21(13-15-22)19-8-2-1-3-9-19/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.005 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.04691	SlogP: 3.3507	Reactive groups: 0

Topological Properties
Globularity: 0.184923	Sterimol/B1: 2.38283	Sterimol/B2: 4.11184	Sterimol/B3: 4.28007
Sterimol/B4: 8.47326	Sterimol/L: 14.3723

Surface and Volume Properties
Accessible surface: 576.26	Positive charged surface: 324.284	Negative charged surface: 242.512	Volume: 332.5
Hydrophobic surface: 506.951	Hydrophilic surface: 69.309

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.