MMsINC Database Search


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

MMsINC code: MMs02347792

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(CCCC)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H14O2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6942 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -3.41988	SlogP: 3.277	Reactive groups: 0

Topological Properties
Globularity: 0.0156829	Sterimol/B1: 2.37568	Sterimol/B2: 2.37652	Sterimol/B3: 3.36139
Sterimol/B4: 4.72869	Sterimol/L: 15.2305

Surface and Volume Properties
Accessible surface: 442.99	Positive charged surface: 266.211	Negative charged surface: 176.779	Volume: 210.625
Hydrophobic surface: 286.205	Hydrophilic surface: 156.785

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

Ions/Tautomers related molecules

MMs02347793
NCID-ZINC01723530