MMsINC Database Search


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

MMsINC code: MMs02698599

Type: Neutral
Formula: C₁₅H₁₃NO₄S

SMILES:

S(C)c1ncccc1C(Oc1cc(ccc1OC)C=O)=O

InChI:

InChI=1/C15H13NO4S/c1-19-12-6-5-10(9-17)8-13(12)20-15(18)11-4-3-7-16-14(11)21-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4908 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -3.62995	SlogP: 2.8438	Reactive groups: 1

Topological Properties
Globularity: 0.186573	Sterimol/B1: 2.29973	Sterimol/B2: 4.6272	Sterimol/B3: 5.51776
Sterimol/B4: 8.34283	Sterimol/L: 14.5113

Surface and Volume Properties
Accessible surface: 538.843	Positive charged surface: 353.567	Negative charged surface: 185.277	Volume: 274.125
Hydrophobic surface: 410.788	Hydrophilic surface: 128.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.