MMsINC Database Search


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MMsINC code: MMs01507039

Type: Neutral
Formula: C₂₂H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1ccc(OC)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H24N2O6S/c1-28-18-5-2-17(3-6-18)4-9-22(25)23-10-12-24(13-11-23)31(26,27)19-7-8-20-21(16-19)30-15-14-29-20/h2-9,16H,10-15H2,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.293 kcal/mol

Physical Properties
Molecular Weight: 444.508 g/mol	logS: -4.08756	SlogP: 2.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0475519	Sterimol/B1: 2.73981	Sterimol/B2: 3.89186	Sterimol/B3: 4.41297
Sterimol/B4: 8.83221	Sterimol/L: 19.8879

Surface and Volume Properties
Accessible surface: 715.176	Positive charged surface: 478.469	Negative charged surface: 236.708	Volume: 398.5
Hydrophobic surface: 598.191	Hydrophilic surface: 116.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.