MMsINC Database Search


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MMsINC code: MMs01980501

Type: Neutral
Formula: C₂₀H₁₆BrN₃O₂S

SMILES:

Brc1ccc(S(=O)(=O)Nc2ccc(cc2)-c2nc3n(c2)C=CC=C3C)cc1

InChI:

InChI=1/C20H16BrN3O2S/c1-14-3-2-12-24-13-19(22-20(14)24)15-4-8-17(9-5-15)23-27(25,26)18-10-6-16(21)7-11-18/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0132 kcal/mol

Physical Properties
Molecular Weight: 442.337 g/mol	logS: -5.78008	SlogP: 5.001	Reactive groups: 0

Topological Properties
Globularity: 0.12056	Sterimol/B1: 2.64417	Sterimol/B2: 4.72098	Sterimol/B3: 6.02492
Sterimol/B4: 6.04681	Sterimol/L: 16.3305

Surface and Volume Properties
Accessible surface: 649.712	Positive charged surface: 294.555	Negative charged surface: 355.157	Volume: 362.125
Hydrophobic surface: 546.262	Hydrophilic surface: 103.45

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.