MMsINC Database Search


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MMsINC code: MMs01417963

Type: Neutral
Formula: C₁₈H₂₂BrNO₃S

SMILES:

Brc1cc(S(=O)(=O)Nc2ccccc2C(C)(C)C)c(OCC)cc1

InChI:

InChI=1/C18H22BrNO3S/c1-5-23-16-11-10-13(19)12-17(16)24(21,22)20-15-9-7-6-8-14(15)18(2,3)4/h6-12,20H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8714 kcal/mol

Physical Properties
Molecular Weight: 412.348 g/mol	logS: -6.22083	SlogP: 4.9461	Reactive groups: 0

Topological Properties
Globularity: 0.178087	Sterimol/B1: 2.03318	Sterimol/B2: 3.25482	Sterimol/B3: 5.12401
Sterimol/B4: 10.1191	Sterimol/L: 13.2954

Surface and Volume Properties
Accessible surface: 589.988	Positive charged surface: 296.957	Negative charged surface: 293.03	Volume: 349.125
Hydrophobic surface: 471.874	Hydrophilic surface: 118.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.