MMsINC Database Search


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MMsINC code: MMs03867616

Type: Neutral
Formula: C₁₂H₁₁BrN₂O₂S

SMILES:

Brc1ccccc1S(=O)(=O)NCc1cccnc1

InChI:

InChI=1/C12H11BrN2O2S/c13-11-5-1-2-6-12(11)18(16,17)15-9-10-4-3-7-14-8-10/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5742 kcal/mol

Physical Properties
Molecular Weight: 327.202 g/mol	logS: -2.82301	SlogP: 2.589	Reactive groups: 0

Topological Properties
Globularity: 0.103476	Sterimol/B1: 2.30311	Sterimol/B2: 4.21198	Sterimol/B3: 4.31916
Sterimol/B4: 5.67944	Sterimol/L: 14.1021

Surface and Volume Properties
Accessible surface: 473.822	Positive charged surface: 242.316	Negative charged surface: 231.506	Volume: 250.25
Hydrophobic surface: 384.169	Hydrophilic surface: 89.653

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.