MMsINC Database Search


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MMsINC code: MMs01507078

Type: Neutral
Formula: C₂₂H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1cc(OC)ccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H24N2O6S/c1-28-18-4-2-3-17(15-18)5-8-22(25)23-9-11-24(12-10-23)31(26,27)19-6-7-20-21(16-19)30-14-13-29-20/h2-8,15-16H,9-14H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.667 kcal/mol

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

Topological Properties
Globularity: 0.0415054	Sterimol/B1: 2.71075	Sterimol/B2: 4.07852	Sterimol/B3: 5.14404
Sterimol/B4: 7.27516	Sterimol/L: 21.6794

Surface and Volume Properties
Accessible surface: 714.41	Positive charged surface: 478.87	Negative charged surface: 235.541	Volume: 399.75
Hydrophobic surface: 596.205	Hydrophilic surface: 118.205

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.