MMsINC Database Search


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MMsINC code: MMs00981186

Type: Neutral
Formula: C₁₅H₁₂BrN₃O₂S

SMILES:

Brc1ccc(cc1)-c1nn(S(=O)(=O)c2ccccc2)c(N)c1

InChI:

InChI=1/C15H12BrN3O2S/c16-12-8-6-11(7-9-12)14-10-15(17)19(18-14)22(20,21)13-4-2-1-3-5-13/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.845 kcal/mol

Physical Properties
Molecular Weight: 378.25 g/mol	logS: -5.27959	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0873703	Sterimol/B1: 2.21143	Sterimol/B2: 3.2955	Sterimol/B3: 5.87245
Sterimol/B4: 6.70387	Sterimol/L: 16.0547

Surface and Volume Properties
Accessible surface: 551.259	Positive charged surface: 220.428	Negative charged surface: 330.83	Volume: 293.75
Hydrophobic surface: 435.742	Hydrophilic surface: 115.517

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.