MMsINC Database Search


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MMsINC code: MMs01507119

Type: Neutral
Formula: C₂₂H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)c(C)c(OC)c1)\C=C\c1ccccc1

InChI:

InChI=1/C22H26N2O5S/c1-17-20(28-2)15-19(16-21(17)29-3)22(25)23-10-12-24(13-11-23)30(26,27)14-9-18-7-5-4-6-8-18/h4-9,14-16H,10-13H2,1-3H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.647 kcal/mol

Physical Properties
Molecular Weight: 430.525 g/mol	logS: -3.7596	SlogP: 2.77072	Reactive groups: 0

Topological Properties
Globularity: 0.156274	Sterimol/B1: 3.17176	Sterimol/B2: 4.17593	Sterimol/B3: 6.73924
Sterimol/B4: 6.92009	Sterimol/L: 17.8105

Surface and Volume Properties
Accessible surface: 715.055	Positive charged surface: 482.575	Negative charged surface: 232.48	Volume: 400
Hydrophobic surface: 620.693	Hydrophilic surface: 94.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.