MMsINC Database Search


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MMsINC code: MMs00161323

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1ccccc1

InChI:

InChI=1/C22H17NO4S/c24-20-13-11-16(23-28(26,27)17-7-2-1-3-8-17)14-19(20)22-18-9-5-4-6-15(18)10-12-21(22)25/h1-14,23-25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3554 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -6.62708	SlogP: 4.7188	Reactive groups: 0

Topological Properties
Globularity: 0.168312	Sterimol/B1: 3.02917	Sterimol/B2: 4.07637	Sterimol/B3: 4.1919
Sterimol/B4: 7.50662	Sterimol/L: 13.6899

Surface and Volume Properties
Accessible surface: 593.514	Positive charged surface: 311.276	Negative charged surface: 273.571	Volume: 350.25
Hydrophobic surface: 435.456	Hydrophilic surface: 158.058

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.