MMsINC Database Search


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

MMsINC code: MMs02626780

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

s1ccc(C)c1-c1ccc(cc1)C(C(O)=O)C

InChI:

InChI=1/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5069 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.82692	SlogP: 3.91162	Reactive groups: 0

Topological Properties
Globularity: 0.0836141	Sterimol/B1: 1.98134	Sterimol/B2: 3.38275	Sterimol/B3: 3.68178
Sterimol/B4: 6.16287	Sterimol/L: 14.0633

Surface and Volume Properties
Accessible surface: 464.401	Positive charged surface: 244.894	Negative charged surface: 219.507	Volume: 239
Hydrophobic surface: 359.52	Hydrophilic surface: 104.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02626781
PUBCHEM-ZINC00020383