MMsINC Database Search


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MMsINC code: MMs01372564

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₄S₂

SMILES:

Brc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C19H17BrN2O4S2/c1-26-16-5-3-2-4-14(16)12-21-19(23)13-6-8-15(9-7-13)22-28(24,25)18-11-10-17(20)27-18/h2-11,22H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7953 kcal/mol

Physical Properties
Molecular Weight: 481.391 g/mol	logS: -6.37779	SlogP: 4.5164	Reactive groups: 0

Topological Properties
Globularity: 0.107232	Sterimol/B1: 2.97951	Sterimol/B2: 3.87762	Sterimol/B3: 5.11329
Sterimol/B4: 7.28304	Sterimol/L: 16.7364

Surface and Volume Properties
Accessible surface: 699.081	Positive charged surface: 332.642	Negative charged surface: 366.439	Volume: 380.75
Hydrophobic surface: 567.966	Hydrophilic surface: 131.115

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.