MMsINC Database Search


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

MMsINC code: MMs01230678

Type: Neutral
Formula: C₁₄H₁₂O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0015 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -4.14358	SlogP: 3.9435	Reactive groups: 0

Topological Properties
Globularity: 0.061562	Sterimol/B1: 3.04729	Sterimol/B2: 3.18031	Sterimol/B3: 3.35437
Sterimol/B4: 3.64728	Sterimol/L: 16.3899

Surface and Volume Properties
Accessible surface: 470.356	Positive charged surface: 241.523	Negative charged surface: 228.833	Volume: 233.125
Hydrophobic surface: 341.723	Hydrophilic surface: 128.633

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

MMs01230679
ENAMINE-ZINC00444231