MMsINC Database Search


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

MMsINC code: MMs01634548

Type: Tautomer
Formula: C₁₄H₁₂O₃S

SMILES:

s1cccc1C(=O)\C=C(\O)/c1cc(ccc1O)C

InChI:

InChI=1/C14H12O3S/c1-9-4-5-11(15)10(7-9)12(16)8-13(17)14-3-2-6-18-14/h2-8,15-16H,1H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.589 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.55623	SlogP: 3.54392	Reactive groups: 1

Topological Properties
Globularity: 0.144355	Sterimol/B1: 2.1652	Sterimol/B2: 3.12472	Sterimol/B3: 5.79203
Sterimol/B4: 5.85836	Sterimol/L: 14.5234

Surface and Volume Properties
Accessible surface: 475.394	Positive charged surface: 250.406	Negative charged surface: 224.988	Volume: 240.375
Hydrophobic surface: 373.674	Hydrophilic surface: 101.72

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01634546
ENAMINE-ZINC05694991