MMsINC Database Search


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MMsINC code: MMs01573496

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC1=CC(Oc2c1ccc(C)c2C)=O)=O

InChI:

InChI=1/C21H21NO6S/c1-13-5-10-18-16(11-19(23)28-20(18)14(13)2)12-27-21(24)15-6-8-17(9-7-15)29(25,26)22(3)4/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2481 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -5.50461	SlogP: 2.71314	Reactive groups: 0

Topological Properties
Globularity: 0.0217602	Sterimol/B1: 3.00279	Sterimol/B2: 3.77885	Sterimol/B3: 4.03499
Sterimol/B4: 6.03191	Sterimol/L: 20.1449

Surface and Volume Properties
Accessible surface: 672.769	Positive charged surface: 395.886	Negative charged surface: 276.883	Volume: 373.625
Hydrophobic surface: 517.307	Hydrophilic surface: 155.462

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.