MMsINC Database Search


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MMsINC code: MMs01946083

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCc2c(cc3OCCCOc3c2)C1C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H23NO5S/c1-14-19-13-21-20(26-10-3-11-27-21)12-17(19)8-9-22(14)28(24,25)18-6-4-16(5-7-18)15(2)23/h4-7,12-14H,3,8-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2581 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -4.34106	SlogP: 3.45397	Reactive groups: 0

Topological Properties
Globularity: 0.157723	Sterimol/B1: 2.28634	Sterimol/B2: 2.32192	Sterimol/B3: 5.77881
Sterimol/B4: 9.08556	Sterimol/L: 15.8802

Surface and Volume Properties
Accessible surface: 622.828	Positive charged surface: 392.36	Negative charged surface: 230.468	Volume: 363.125
Hydrophobic surface: 487.736	Hydrophilic surface: 135.092

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.