MMsINC Database Search


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MMsINC code: MMs01483197

Type: Neutral
Formula: C₂₃H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C23H23NO6S/c1-16-8-9-20-18(14-22(25)30-21(20)12-16)15-29-23(26)17-6-5-7-19(13-17)31(27,28)24-10-3-2-4-11-24/h5-9,12-14H,2-4,10-11,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1155 kcal/mol

Physical Properties
Molecular Weight: 441.504 g/mol	logS: -6.09829	SlogP: 3.32902	Reactive groups: 0

Topological Properties
Globularity: 0.0270879	Sterimol/B1: 3.11014	Sterimol/B2: 3.53376	Sterimol/B3: 4.45454
Sterimol/B4: 7.2976	Sterimol/L: 21.1968

Surface and Volume Properties
Accessible surface: 704.36	Positive charged surface: 404.57	Negative charged surface: 299.79	Volume: 399.125
Hydrophobic surface: 543.519	Hydrophilic surface: 160.841

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.