MMsINC Database Search


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MMsINC code: MMs01990872

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(O)cc1)c1ccc(OC)cc1C

InChI:

InChI=1/C19H22N2O5S/c1-14-13-17(26-2)7-8-18(14)27(24,25)21-11-9-20(10-12-21)19(23)15-3-5-16(22)6-4-15/h3-8,13,22H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.889 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.13066	SlogP: 1.85592	Reactive groups: 0

Topological Properties
Globularity: 0.0833729	Sterimol/B1: 2.52607	Sterimol/B2: 3.73076	Sterimol/B3: 5.17622
Sterimol/B4: 6.62815	Sterimol/L: 19.0763

Surface and Volume Properties
Accessible surface: 612.976	Positive charged surface: 387.36	Negative charged surface: 225.616	Volume: 350.75
Hydrophobic surface: 467.457	Hydrophilic surface: 145.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.