MMsINC Database Search


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MMsINC code: MMs01003158

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C19H22N2O3S/c1-3-14-7-5-6-8-17(14)20-25(23,24)16-9-10-18-15(13-16)11-12-21(18)19(22)4-2/h5-10,13,20H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.712 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.21151	SlogP: 3.34884	Reactive groups: 0

Topological Properties
Globularity: 0.176546	Sterimol/B1: 2.5705	Sterimol/B2: 3.28382	Sterimol/B3: 6.58602
Sterimol/B4: 7.36656	Sterimol/L: 14.7032

Surface and Volume Properties
Accessible surface: 575.516	Positive charged surface: 358.26	Negative charged surface: 217.256	Volume: 335.125
Hydrophobic surface: 437.438	Hydrophilic surface: 138.078

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.