MMsINC Database Search


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MMsINC code: MMs02997279

Type: Neutral
Formula: C₂₆H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C26H19NO4S/c28-24-15-14-17-8-4-5-11-19(17)25(24)22-16-23(20-12-6-7-13-21(20)26(22)29)27-32(30,31)18-9-2-1-3-10-18/h1-16,27-29H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.613 kcal/mol

Physical Properties
Molecular Weight: 441.507 g/mol	logS: -8.50496	SlogP: 5.872	Reactive groups: 0

Topological Properties
Globularity: 0.203111	Sterimol/B1: 2.11908	Sterimol/B2: 2.93845	Sterimol/B3: 6.41043
Sterimol/B4: 9.44913	Sterimol/L: 15.6499

Surface and Volume Properties
Accessible surface: 646.162	Positive charged surface: 307.528	Negative charged surface: 321.791	Volume: 397.125
Hydrophobic surface: 522.46	Hydrophilic surface: 123.702

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.