MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02299287

Type: Ionized
Formula: C₁₀H₁₁O₂S-

SMILES:

S(CCC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C10H12O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9707 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -3.16511	SlogP: 1.5522	Reactive groups: 0

Topological Properties
Globularity: 0.0715391	Sterimol/B1: 2.26893	Sterimol/B2: 3.98257	Sterimol/B3: 4.36894
Sterimol/B4: 5.16866	Sterimol/L: 12.565

Surface and Volume Properties
Accessible surface: 399.758	Positive charged surface: 213.447	Negative charged surface: 186.312	Volume: 190
Hydrophobic surface: 273.589	Hydrophilic surface: 126.169

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:

MMs02299286
NCID-ZINC01662527