MMsINC Database Search


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MMsINC code: MMs01422452

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₆S

SMILES:

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

InChI:

InChI=1/C18H19BrN2O6S/c1-21(2)28(24,25)14-7-4-12(5-8-14)20-17(22)11-27-18(23)15-10-13(26-3)6-9-16(15)19/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1816 kcal/mol

Physical Properties
Molecular Weight: 471.328 g/mol	logS: -4.81737	SlogP: 2.5035	Reactive groups: 0

Topological Properties
Globularity: 0.0251199	Sterimol/B1: 3.54705	Sterimol/B2: 4.23669	Sterimol/B3: 5.40994
Sterimol/B4: 5.83258	Sterimol/L: 19.9236

Surface and Volume Properties
Accessible surface: 694.501	Positive charged surface: 423.897	Negative charged surface: 270.603	Volume: 375.25
Hydrophobic surface: 554.38	Hydrophilic surface: 140.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.