MMsINC Database Search


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MMsINC code: MMs03263813

Type: Neutral
Formula: C₁₅H₂₃NO₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)CCOCCCC

InChI:

InChI=1/C15H23NO5S/c1-2-3-9-21-10-11-22(19,20)16-14(15(17)18)12-13-7-5-4-6-8-13/h4-8,14,16H,2-3,9-12H2,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.737 kcal/mol

Physical Properties
Molecular Weight: 329.417 g/mol	logS: -2.41105	SlogP: 1.41837	Reactive groups: 0

Topological Properties
Globularity: 0.0968518	Sterimol/B1: 3.17436	Sterimol/B2: 5.11282	Sterimol/B3: 5.23964
Sterimol/B4: 5.56837	Sterimol/L: 16.0881

Surface and Volume Properties
Accessible surface: 590.218	Positive charged surface: 380.018	Negative charged surface: 210.2	Volume: 309.125
Hydrophobic surface: 404.359	Hydrophilic surface: 185.859

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03263814
PUBCHEM-ZINC05420393