MMsINC Database Search


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MMsINC code: MMs01439534

Type: Neutral
Formula: C₂₂H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)c1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C22H25NO6S/c1-3-28-19-10-6-17(7-11-19)21(24)16(2)29-22(25)18-8-12-20(13-9-18)30(26,27)23-14-4-5-15-23/h6-13,16H,3-5,14-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0569 kcal/mol

Physical Properties
Molecular Weight: 431.509 g/mol	logS: -5.0366	SlogP: 3.298	Reactive groups: 0

Topological Properties
Globularity: 0.0365948	Sterimol/B1: 3.22073	Sterimol/B2: 4.30469	Sterimol/B3: 4.31553
Sterimol/B4: 5.39018	Sterimol/L: 22.9309

Surface and Volume Properties
Accessible surface: 731.152	Positive charged surface: 447.268	Negative charged surface: 283.884	Volume: 396.5
Hydrophobic surface: 559.889	Hydrophilic surface: 171.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.