MMsINC Database Search


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MMsINC code: MMs00199089

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂S

SMILES:

Brc1c2c(cccc2)c(S(=O)(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1971 kcal/mol

Physical Properties
Molecular Weight: 377.262 g/mol	logS: -4.85381	SlogP: 3.7422	Reactive groups: 0

Topological Properties
Globularity: 0.122561	Sterimol/B1: 2.71542	Sterimol/B2: 3.59959	Sterimol/B3: 5.59958
Sterimol/B4: 7.09978	Sterimol/L: 15.3119

Surface and Volume Properties
Accessible surface: 551.001	Positive charged surface: 247.169	Negative charged surface: 294.583	Volume: 298.875
Hydrophobic surface: 461.152	Hydrophilic surface: 89.849

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.