MMsINC Database Search


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MMsINC code: MMs03726363

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(N(CC(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO6S/c1-14-4-7-17(8-5-14)29(25,26)22(3)12-21(24)27-13-16-11-20(23)28-19-10-15(2)6-9-18(16)19/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6431 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -5.8445	SlogP: 2.46974	Reactive groups: 1

Topological Properties
Globularity: 0.065569	Sterimol/B1: 2.02847	Sterimol/B2: 3.35786	Sterimol/B3: 4.33602
Sterimol/B4: 10.1786	Sterimol/L: 16.9317

Surface and Volume Properties
Accessible surface: 671.54	Positive charged surface: 392.95	Negative charged surface: 278.59	Volume: 374.25
Hydrophobic surface: 520.972	Hydrophilic surface: 150.568

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.