MMsINC Database Search


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MMsINC code: MMs00023382

Type: Ionized
Formula: C₉H₁₁O₂S-

SMILES:

s1cccc1CCCCC(=O)[O-]

InChI:

InChI=1/C9H12O2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h3,5,7H,1-2,4,6H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.61184 kcal/mol

Physical Properties
Molecular Weight: 183.251 g/mol	logS: -1.76833	SlogP: 1.21077	Reactive groups: 0

Topological Properties
Globularity: 0.082508	Sterimol/B1: 2.45418	Sterimol/B2: 3.01943	Sterimol/B3: 3.80879
Sterimol/B4: 4.14074	Sterimol/L: 13.6058

Surface and Volume Properties
Accessible surface: 394.415	Positive charged surface: 207.433	Negative charged surface: 186.982	Volume: 175.5
Hydrophobic surface: 296.039	Hydrophilic surface: 98.376

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:

MMs00023381
ALFAAESAR-ZINC02517106