MMsINC Database Search


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MMsINC code: MMs01698170

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(Oc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C22H21NO4S/c24-22(27-20-12-11-17-7-2-3-8-18(17)15-20)19-9-6-10-21(16-19)28(25,26)23-13-4-1-5-14-23/h2-3,6-12,15-16H,1,4-5,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3735 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -6.04453	SlogP: 4.2336	Reactive groups: 0

Topological Properties
Globularity: 0.0380745	Sterimol/B1: 3.50903	Sterimol/B2: 3.56561	Sterimol/B3: 4.0435
Sterimol/B4: 6.9796	Sterimol/L: 19.4841

Surface and Volume Properties
Accessible surface: 657.827	Positive charged surface: 378.291	Negative charged surface: 268.325	Volume: 364.625
Hydrophobic surface: 573.038	Hydrophilic surface: 84.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.