MMsINC Database Search


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MMsINC code: MMs03025026

Type: Ionized
Formula: C₁₈H₂₁O₂S-

SMILES:

s1c(ccc1CCCCC(=O)[O-])CCCc1ccccc1

InChI:

InChI=1/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1234 kcal/mol

Physical Properties
Molecular Weight: 301.43 g/mol	logS: -4.30087	SlogP: 3.38601	Reactive groups: 0

Topological Properties
Globularity: 0.0425983	Sterimol/B1: 2.51966	Sterimol/B2: 3.29974	Sterimol/B3: 4.5938
Sterimol/B4: 5.67667	Sterimol/L: 20.4557

Surface and Volume Properties
Accessible surface: 609.22	Positive charged surface: 367.048	Negative charged surface: 242.172	Volume: 309.875
Hydrophobic surface: 510.643	Hydrophilic surface: 98.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03025025
PUBCHEM-ZINC03623418