MMsINC Database Search


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MMsINC code: MMs01511354

Type: Neutral
Formula: C₂₁H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCc2occc2)=O)c(OC)cc1

InChI:

InChI=1/C21H19NO6S/c1-26-20-9-8-17(13-18(20)21(23)28-14-16-6-4-12-27-16)29(24,25)22-11-10-15-5-2-3-7-19(15)22/h2-9,12-13H,10-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7125 kcal/mol

Physical Properties
Molecular Weight: 413.45 g/mol	logS: -5.25775	SlogP: 3.66297	Reactive groups: 0

Topological Properties
Globularity: 0.0861199	Sterimol/B1: 2.22845	Sterimol/B2: 2.69751	Sterimol/B3: 5.40798
Sterimol/B4: 10.8354	Sterimol/L: 16.8182

Surface and Volume Properties
Accessible surface: 669.622	Positive charged surface: 390.968	Negative charged surface: 278.653	Volume: 363.625
Hydrophobic surface: 562.729	Hydrophilic surface: 106.893

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.