MMsINC Database Search


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MMsINC code: MMs01053898

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₃S

SMILES:

Brc1cc(NS(=O)(=O)c2ccc(cc2)-c2onc(c2)C)ccc1

InChI:

InChI=1/C16H13BrN2O3S/c1-11-9-16(22-18-11)12-5-7-15(8-6-12)23(20,21)19-14-4-2-3-13(17)10-14/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9362 kcal/mol

Physical Properties
Molecular Weight: 393.261 g/mol	logS: -5.49203	SlogP: 4.21332	Reactive groups: 0

Topological Properties
Globularity: 0.0828702	Sterimol/B1: 3.21873	Sterimol/B2: 4.08414	Sterimol/B3: 4.22899
Sterimol/B4: 6.29262	Sterimol/L: 16.9873

Surface and Volume Properties
Accessible surface: 568.535	Positive charged surface: 247.128	Negative charged surface: 321.407	Volume: 309.875
Hydrophobic surface: 460.297	Hydrophilic surface: 108.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.