MMsINC Database Search


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MMsINC code: MMs01462422

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1c(C)c(ccc1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.799 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.49884	SlogP: 2.85196	Reactive groups: 0

Topological Properties
Globularity: 0.089203	Sterimol/B1: 2.58798	Sterimol/B2: 4.46655	Sterimol/B3: 4.9909
Sterimol/B4: 5.90821	Sterimol/L: 17.8469

Surface and Volume Properties
Accessible surface: 639.01	Positive charged surface: 396.655	Negative charged surface: 242.355	Volume: 359.125
Hydrophobic surface: 552.531	Hydrophilic surface: 86.479

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.