MMsINC Database Search


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MMsINC code: MMs01602338

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S₂

SMILES:

s1cccc1CNC(=O)CN(S(=O)(=O)C=1CCc2c(C=1)cccc2)CC

InChI:

InChI=1/C19H22N2O3S2/c1-2-21(14-19(22)20-13-17-8-5-11-25-17)26(23,24)18-10-9-15-6-3-4-7-16(15)12-18/h3-8,11-12H,2,9-10,13-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9955 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -3.95399	SlogP: 3.26967	Reactive groups: 0

Topological Properties
Globularity: 0.0532714	Sterimol/B1: 2.24371	Sterimol/B2: 2.48925	Sterimol/B3: 5.47329
Sterimol/B4: 7.2477	Sterimol/L: 19.0279

Surface and Volume Properties
Accessible surface: 645.955	Positive charged surface: 357.069	Negative charged surface: 288.885	Volume: 359.625
Hydrophobic surface: 527.945	Hydrophilic surface: 118.01

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