MMsINC Database Search


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MMsINC code: MMs01413123

Type: Neutral
Formula: C₂₁H₂₅NO₇S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCCOc1ccc(OCC)cc1)=O

InChI:

InChI=1/C21H25NO7S/c1-2-27-18-6-8-19(9-7-18)28-14-15-29-21(23)17-4-3-5-20(16-17)30(24,25)22-10-12-26-13-11-22/h3-9,16H,2,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.09 kcal/mol

Physical Properties
Molecular Weight: 435.497 g/mol	logS: -4.19396	SlogP: 2.342	Reactive groups: 0

Topological Properties
Globularity: 0.0316805	Sterimol/B1: 2.44925	Sterimol/B2: 3.72292	Sterimol/B3: 5.07912
Sterimol/B4: 5.46291	Sterimol/L: 23.1001

Surface and Volume Properties
Accessible surface: 740.192	Positive charged surface: 494.512	Negative charged surface: 245.68	Volume: 398.125
Hydrophobic surface: 600.4	Hydrophilic surface: 139.792

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.