MMsINC Database Search


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

MMsINC code: MMs02307196

Type: Neutral
Formula: C₁₀H₁₂O₄S

SMILES:

s1cccc1C(C(OCCC)=O)C(O)=O

InChI:

InChI=1/C10H12O4S/c1-2-5-14-10(13)8(9(11)12)7-4-3-6-15-7/h3-4,6,8H,2,5H2,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6071 kcal/mol

Physical Properties
Molecular Weight: 228.268 g/mol	logS: -2.03413	SlogP: 1.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0691824	Sterimol/B1: 2.79377	Sterimol/B2: 3.5983	Sterimol/B3: 3.60835
Sterimol/B4: 5.65616	Sterimol/L: 14.0451

Surface and Volume Properties
Accessible surface: 443.031	Positive charged surface: 257.168	Negative charged surface: 185.863	Volume: 203.25
Hydrophobic surface: 308.473	Hydrophilic surface: 134.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs02307197
NCID-ZINC01671212