MMsINC Database Search


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MMsINC code: MMs01521782

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C21H23NO5S/c1-2-20(23)16-6-10-18(11-7-16)27-21(24)17-8-12-19(13-9-17)28(25,26)22-14-4-3-5-15-22/h6-13H,2-5,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8482 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -4.68069	SlogP: 3.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0345781	Sterimol/B1: 2.98337	Sterimol/B2: 3.32537	Sterimol/B3: 4.5112
Sterimol/B4: 5.25178	Sterimol/L: 21.7991

Surface and Volume Properties
Accessible surface: 677.247	Positive charged surface: 410.829	Negative charged surface: 266.418	Volume: 370
Hydrophobic surface: 537.939	Hydrophilic surface: 139.308

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.