MMsINC Database Search


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MMsINC code: MMs02717930

Type: Neutral
Formula: C₁₈H₂₃NO₅S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C18H23NO5S/c1-13-11-15(6-8-16(13)22-2)25(20,21)19-10-9-14-5-7-17(23-3)18(12-14)24-4/h5-8,11-12,19H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4409 kcal/mol

Physical Properties
Molecular Weight: 365.45 g/mol	logS: -3.36384	SlogP: 2.54179	Reactive groups: 0

Topological Properties
Globularity: 0.142228	Sterimol/B1: 3.41338	Sterimol/B2: 5.35943	Sterimol/B3: 5.37105
Sterimol/B4: 5.90113	Sterimol/L: 16.8679

Surface and Volume Properties
Accessible surface: 651.787	Positive charged surface: 465.136	Negative charged surface: 186.651	Volume: 342.625
Hydrophobic surface: 547.233	Hydrophilic surface: 104.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.