MMsINC Database Search


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MMsINC code: MMs00929481

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CC)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C19H20N2O3S/c1-3-14-7-5-8-15(13-14)21-25(22,23)18-11-10-17(24-4-2)19-16(18)9-6-12-20-19/h5-13,21H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9519 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -5.00199	SlogP: 3.99667	Reactive groups: 0

Topological Properties
Globularity: 0.263119	Sterimol/B1: 2.76129	Sterimol/B2: 3.57642	Sterimol/B3: 6.77033
Sterimol/B4: 7.22963	Sterimol/L: 15.1475

Surface and Volume Properties
Accessible surface: 594.928	Positive charged surface: 381.931	Negative charged surface: 211.222	Volume: 333.25
Hydrophobic surface: 451.681	Hydrophilic surface: 143.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.