MMsINC Database Search


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MMsINC code: MMs00395178

Type: Neutral
Formula: C₁₄H₁₉BrN₂O₃S

SMILES:

Brc1ccccc1C(=O)NC1CCN(S(=O)(=O)CC)CC1

InChI:

InChI=1/C14H19BrN2O3S/c1-2-21(19,20)17-9-7-11(8-10-17)16-14(18)12-5-3-4-6-13(12)15/h3-6,11H,2,7-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1551 kcal/mol

Physical Properties
Molecular Weight: 375.287 g/mol	logS: -3.38503	SlogP: 1.993	Reactive groups: 0

Topological Properties
Globularity: 0.0738562	Sterimol/B1: 2.47849	Sterimol/B2: 2.62906	Sterimol/B3: 4.73445
Sterimol/B4: 6.56801	Sterimol/L: 16.2174

Surface and Volume Properties
Accessible surface: 550.559	Positive charged surface: 304.187	Negative charged surface: 246.372	Volume: 301.25
Hydrophobic surface: 447.678	Hydrophilic surface: 102.881

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.