MMsINC Database Search


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MMsINC code: MMs02991013

Type: Ionized
Formula: C₁₇H₂₅O₂S-

SMILES:

S(CCCCCCCCCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H26O2S/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6541 kcal/mol

Physical Properties
Molecular Weight: 293.451 g/mol	logS: -5.7259	SlogP: 4.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0204182	Sterimol/B1: 2.72263	Sterimol/B2: 3.0053	Sterimol/B3: 3.6182
Sterimol/B4: 4.67629	Sterimol/L: 22.8601

Surface and Volume Properties
Accessible surface: 634.246	Positive charged surface: 409.89	Negative charged surface: 224.356	Volume: 313.875
Hydrophobic surface: 501.076	Hydrophilic surface: 133.17

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:

MMs02991012
PUBCHEM-ZINC03080782