MMsINC Database Search


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MMsINC code: MMs01322761

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₆S

SMILES:

Brc1cc(C(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)=O)c(O)cc1

InChI:

InChI=1/C19H19BrN2O6S/c20-13-3-8-17(23)16(11-13)19(25)28-12-18(24)21-14-4-6-15(7-5-14)29(26,27)22-9-1-2-10-22/h3-8,11,23H,1-2,9-10,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0492 kcal/mol

Physical Properties
Molecular Weight: 483.339 g/mol	logS: -4.95742	SlogP: 2.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0419355	Sterimol/B1: 4.18284	Sterimol/B2: 4.51724	Sterimol/B3: 4.60438
Sterimol/B4: 5.78047	Sterimol/L: 20.9568

Surface and Volume Properties
Accessible surface: 707.716	Positive charged surface: 386.203	Negative charged surface: 321.512	Volume: 380.375
Hydrophobic surface: 529.051	Hydrophilic surface: 178.665

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

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Ions/Tautomers related molecules: no related molecules available.