MMsINC Database Search


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MMsINC code: MMs00892822

Type: Neutral
Formula: C₂₁H₂₆BrNO₅S

SMILES:

Brc1ccc(S(=O)(=O)CCC(=O)NCCc2cc(OCC)c(OCC)cc2)cc1

InChI:

InChI=1/C21H26BrNO5S/c1-3-27-19-10-5-16(15-20(19)28-4-2)11-13-23-21(24)12-14-29(25,26)18-8-6-17(22)7-9-18/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.075 kcal/mol

Physical Properties
Molecular Weight: 484.411 g/mol	logS: -5.255	SlogP: 3.76917	Reactive groups: 0

Topological Properties
Globularity: 0.0555691	Sterimol/B1: 2.49761	Sterimol/B2: 3.99267	Sterimol/B3: 5.68436
Sterimol/B4: 8.60204	Sterimol/L: 23.1174

Surface and Volume Properties
Accessible surface: 785.451	Positive charged surface: 450.402	Negative charged surface: 335.049	Volume: 414.5
Hydrophobic surface: 621.151	Hydrophilic surface: 164.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.