MMsINC Database Search


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MMsINC code: MMs02387755

Type: Neutral
Formula: C₁₈H₂₈O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)CCCCCCCCCCC(O)=O

InChI:

InChI=1/C18H28O4S/c19-18(20)14-10-5-3-1-2-4-6-11-15-23(21,22)16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0742 kcal/mol

Physical Properties
Molecular Weight: 340.484 g/mol	logS: -4.52878	SlogP: 4.4633	Reactive groups: 0

Topological Properties
Globularity: 0.0208399	Sterimol/B1: 2.097	Sterimol/B2: 3.61716	Sterimol/B3: 3.62299
Sterimol/B4: 3.92264	Sterimol/L: 24.874

Surface and Volume Properties
Accessible surface: 676.551	Positive charged surface: 457.714	Negative charged surface: 218.837	Volume: 343
Hydrophobic surface: 525.99	Hydrophilic surface: 150.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02387756
NCID-ZINC04429800