MMsINC Database Search


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MMsINC code: MMs00522253

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₃S

SMILES:

Brc1cc(ccc1Nc1oc2cc(S(=O)(=O)CC)ccc2n1)C

InChI:

InChI=1/C16H15BrN2O3S/c1-3-23(20,21)11-5-7-14-15(9-11)22-16(19-14)18-13-6-4-10(2)8-12(13)17/h4-9H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7912 kcal/mol

Physical Properties
Molecular Weight: 395.277 g/mol	logS: -6.26916	SlogP: 4.43592	Reactive groups: 0

Topological Properties
Globularity: 0.0255007	Sterimol/B1: 2.51017	Sterimol/B2: 3.71692	Sterimol/B3: 4.38804
Sterimol/B4: 5.80006	Sterimol/L: 18.2702

Surface and Volume Properties
Accessible surface: 590.835	Positive charged surface: 286.011	Negative charged surface: 304.824	Volume: 311.5
Hydrophobic surface: 457.86	Hydrophilic surface: 132.975

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.