MMsINC Database Search


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MMsINC code: MMs01503713

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2ccccc2)=O)c(cc1)C

InChI:

InChI=1/C18H19NO5S/c1-14-7-8-16(25(21,22)19-9-11-23-12-10-19)13-17(14)18(20)24-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6146 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -4.1779	SlogP: 2.23512	Reactive groups: 0

Topological Properties
Globularity: 0.0672695	Sterimol/B1: 2.26809	Sterimol/B2: 2.52447	Sterimol/B3: 5.01551
Sterimol/B4: 8.7427	Sterimol/L: 16.747

Surface and Volume Properties
Accessible surface: 594.565	Positive charged surface: 370.76	Negative charged surface: 223.804	Volume: 323.875
Hydrophobic surface: 509.495	Hydrophilic surface: 85.07

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.