MMsINC Database Search


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MMsINC code: MMs01500528

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C21H25NO5S/c1-26-19-10-8-17(9-11-19)12-15-27-21(23)18-6-5-7-20(16-18)28(24,25)22-13-3-2-4-14-22/h5-11,16H,2-4,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.879 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -4.31407	SlogP: 3.26927	Reactive groups: 0

Topological Properties
Globularity: 0.0349647	Sterimol/B1: 3.50195	Sterimol/B2: 3.62898	Sterimol/B3: 4.78261
Sterimol/B4: 7.04063	Sterimol/L: 21.7555

Surface and Volume Properties
Accessible surface: 699.776	Positive charged surface: 461.415	Negative charged surface: 238.361	Volume: 377.625
Hydrophobic surface: 595.26	Hydrophilic surface: 104.516

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.