MMsINC Database Search


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MMsINC code: MMs01521784

Type: Neutral
Formula: C₂₂H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C22H25NO5S/c1-2-21(24)17-7-11-19(12-8-17)28-22(25)18-9-13-20(14-10-18)29(26,27)23-15-5-3-4-6-16-23/h7-14H,2-6,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.058 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -4.88246	SlogP: 4.0632	Reactive groups: 0

Topological Properties
Globularity: 0.0323823	Sterimol/B1: 3.15103	Sterimol/B2: 3.57763	Sterimol/B3: 4.72452
Sterimol/B4: 4.94638	Sterimol/L: 22.5022

Surface and Volume Properties
Accessible surface: 690.87	Positive charged surface: 418.221	Negative charged surface: 272.649	Volume: 388.875
Hydrophobic surface: 557.367	Hydrophilic surface: 133.503

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.