MMsINC Database Search


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MMsINC code: MMs00753717

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2cc(C)c(cc2)C)=O)c(cc1)C

InChI:

InChI=1/C20H23NO5S/c1-14-4-6-17(12-16(14)3)26-20(22)19-13-18(7-5-15(19)2)27(23,24)21-8-10-25-11-9-21/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.424 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -5.12574	SlogP: 2.85196	Reactive groups: 0

Topological Properties
Globularity: 0.07155	Sterimol/B1: 3.18847	Sterimol/B2: 4.05985	Sterimol/B3: 5.04155
Sterimol/B4: 7.58551	Sterimol/L: 17.8602

Surface and Volume Properties
Accessible surface: 649.289	Positive charged surface: 416.791	Negative charged surface: 232.498	Volume: 361.25
Hydrophobic surface: 561.905	Hydrophilic surface: 87.384

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.