MMsINC Database Search


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MMsINC code: MMs01308488

Type: Neutral
Formula: C₂₁H₁₉BrN₂O₄S

SMILES:

Brc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H19BrN2O4S/c1-2-28-17-11-13-18(14-12-17)29(26,27)24-20-6-4-3-5-19(20)21(25)23-16-9-7-15(22)8-10-16/h3-14,24H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0925 kcal/mol

Physical Properties
Molecular Weight: 475.363 g/mol	logS: -6.48469	SlogP: 4.9009	Reactive groups: 0

Topological Properties
Globularity: 0.19827	Sterimol/B1: 2.94212	Sterimol/B2: 3.94758	Sterimol/B3: 6.71277
Sterimol/B4: 8.81831	Sterimol/L: 17.4348

Surface and Volume Properties
Accessible surface: 695.345	Positive charged surface: 340.988	Negative charged surface: 354.357	Volume: 388.75
Hydrophobic surface: 569.329	Hydrophilic surface: 126.016

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.