MMsINC Database Search


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

MMsINC code: MMs01534827

Type: Neutral
Formula: C₁₂H₁₃O₃S-

SMILES:

S(CC1OCCC1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H14O3S/c13-12(14)10-5-1-2-6-11(10)16-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5808 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -3.33115	SlogP: 1.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0798996	Sterimol/B1: 3.06181	Sterimol/B2: 3.96428	Sterimol/B3: 4.02156
Sterimol/B4: 4.35906	Sterimol/L: 13.335

Surface and Volume Properties
Accessible surface: 442.652	Positive charged surface: 251.468	Negative charged surface: 191.184	Volume: 221.25
Hydrophobic surface: 330.042	Hydrophilic surface: 112.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs01534828
ENAMINE-ZINC04207222