MMsINC Database Search


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

MMsINC code: MMs01406247

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₆S

SMILES:

Brc1ccc(S(=O)(=O)NC(C)C)cc1C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C19H21BrN2O6S/c1-12(2)22-29(25,26)15-7-8-17(20)16(10-15)19(24)28-11-18(23)21-13-5-4-6-14(9-13)27-3/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)=84.2615 kcal/mol

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

Topological Properties
Globularity: 0.0469124	Sterimol/B1: 2.12928	Sterimol/B2: 3.04278	Sterimol/B3: 5.29289
Sterimol/B4: 10.7694	Sterimol/L: 18.8763

Surface and Volume Properties
Accessible surface: 709.109	Positive charged surface: 396.475	Negative charged surface: 312.634	Volume: 389.25
Hydrophobic surface: 512.843	Hydrophilic surface: 196.266

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.