MMsINC Database Search


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

MMsINC code: MMs01406256

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₆S

SMILES:

Brc1ccc(S(=O)(=O)NC(C)C)cc1C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H21BrN2O6S/c1-12(2)22-29(25,26)15-8-9-17(20)16(10-15)19(24)28-11-18(23)21-13-4-6-14(27-3)7-5-13/h4-10,12,22H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1486 kcal/mol

Physical Properties
Molecular Weight: 485.355 g/mol	logS: -5.39621	SlogP: 2.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0473627	Sterimol/B1: 2.13821	Sterimol/B2: 3.00301	Sterimol/B3: 5.3413
Sterimol/B4: 10.7752	Sterimol/L: 18.4486

Surface and Volume Properties
Accessible surface: 711.174	Positive charged surface: 399.701	Negative charged surface: 311.473	Volume: 391
Hydrophobic surface: 515.23	Hydrophilic surface: 195.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.