MMsINC Database Search


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

MMsINC code: MMs01353575

Type: Neutral
Formula: C₁₉H₁₅NO₄S₂

SMILES:

S1\C(=C/c2ccc(OCc3ccc(cc3)C(OC)=O)cc2)\C(=O)NC1=S

InChI:

InChI=1/C19H15NO4S2/c1-23-18(22)14-6-2-13(3-7-14)11-24-15-8-4-12(5-9-15)10-16-17(21)20-19(25)26-16/h2-10H,11H2,1H3,(H,20,21,25)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8925 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -6.54395	SlogP: 3.8074	Reactive groups: 0

Topological Properties
Globularity: 0.028875	Sterimol/B1: 2.42343	Sterimol/B2: 4.6397	Sterimol/B3: 4.97663
Sterimol/B4: 5.84566	Sterimol/L: 20.9171

Surface and Volume Properties
Accessible surface: 653.029	Positive charged surface: 341.379	Negative charged surface: 311.649	Volume: 341.875
Hydrophobic surface: 411.45	Hydrophilic surface: 241.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.