MMsINC Database Search


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

MMsINC code: MMs02101207

Type: Neutral
Formula: C₁₅H₁₅NO₄S₂

SMILES:

s1ccc(SCC(OC)=O)c1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C15H15NO4S2/c1-19-11-5-3-10(4-6-11)16-15(18)14-12(7-8-21-14)22-9-13(17)20-2/h3-8H,9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8958 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -4.64149	SlogP: 3.2741	Reactive groups: 1

Topological Properties
Globularity: 0.018787	Sterimol/B1: 2.43656	Sterimol/B2: 2.54719	Sterimol/B3: 3.25173
Sterimol/B4: 8.91199	Sterimol/L: 17.6781

Surface and Volume Properties
Accessible surface: 579.366	Positive charged surface: 355.422	Negative charged surface: 223.944	Volume: 297.5
Hydrophobic surface: 469.278	Hydrophilic surface: 110.088

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.