MMsINC Database Search


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MMsINC code: MMs01500586

Type: Neutral
Formula: C₂₂H₂₇NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCCOc2cc(ccc2)CC)=O)c(cc1)C

InChI:

InChI=1/C22H27NO6S/c1-3-18-5-4-6-19(15-18)28-13-14-29-22(24)21-16-20(8-7-17(21)2)30(25,26)23-9-11-27-12-10-23/h4-8,15-16H,3,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.781 kcal/mol

Physical Properties
Molecular Weight: 433.525 g/mol	logS: -5.27943	SlogP: 2.81409	Reactive groups: 0

Topological Properties
Globularity: 0.114636	Sterimol/B1: 2.33866	Sterimol/B2: 3.37615	Sterimol/B3: 6.1843
Sterimol/B4: 9.28548	Sterimol/L: 16.106

Surface and Volume Properties
Accessible surface: 737.835	Positive charged surface: 500.863	Negative charged surface: 236.972	Volume: 403.25
Hydrophobic surface: 618.473	Hydrophilic surface: 119.362

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.