MMsINC Database Search


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

MMsINC code: MMs02559565

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(c2ccc(O)cc2)C1=O

InChI:

InChI=1/C16H11NO3S/c18-13-8-6-12(7-9-13)17-15(19)14(21-16(17)20)10-11-4-2-1-3-5-11/h1-10,18H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.068 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.44658	SlogP: 3.6331	Reactive groups: 0

Topological Properties
Globularity: 0.097327	Sterimol/B1: 2.4767	Sterimol/B2: 3.5895	Sterimol/B3: 3.85584
Sterimol/B4: 7.72263	Sterimol/L: 14.5517

Surface and Volume Properties
Accessible surface: 508.097	Positive charged surface: 250.59	Negative charged surface: 257.507	Volume: 263.75
Hydrophobic surface: 353.883	Hydrophilic surface: 154.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.