MMsINC Database Search


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MMsINC code: MMs01511487

Type: Neutral
Formula: C₂₂H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)\C=C\C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C22H25NO6S/c1-16-4-7-19(14-17(16)2)29-22(24)9-6-18-5-8-20(27-3)21(15-18)30(25,26)23-10-12-28-13-11-23/h4-9,14-15H,10-13H2,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.067 kcal/mol

Physical Properties
Molecular Weight: 431.509 g/mol	logS: -5.20802	SlogP: 2.95174	Reactive groups: 0

Topological Properties
Globularity: 0.0398392	Sterimol/B1: 3.37776	Sterimol/B2: 4.60595	Sterimol/B3: 4.89592
Sterimol/B4: 6.38498	Sterimol/L: 21.4665

Surface and Volume Properties
Accessible surface: 703.697	Positive charged surface: 451.625	Negative charged surface: 252.072	Volume: 398.75
Hydrophobic surface: 599.198	Hydrophilic surface: 104.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.