MMsINC Database Search


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MMsINC code: MMs00892875

Type: Neutral
Formula: C₂₂H₂₇BrN₂O₅S

SMILES:

Brc1cc(S(=O)(=O)NCCc2cc(OCC)c(OCC)cc2)c2N(CCc2c1)C(=O)C

InChI:

InChI=1/C22H27BrN2O5S/c1-4-29-19-7-6-16(12-20(19)30-5-2)8-10-24-31(27,28)21-14-18(23)13-17-9-11-25(15(3)26)22(17)21/h6-7,12-14,24H,4-5,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.059 kcal/mol

Physical Properties
Molecular Weight: 511.437 g/mol	logS: -5.18513	SlogP: 3.67644	Reactive groups: 0

Topological Properties
Globularity: 0.104135	Sterimol/B1: 2.32666	Sterimol/B2: 2.95377	Sterimol/B3: 6.77742
Sterimol/B4: 8.38339	Sterimol/L: 18.3906

Surface and Volume Properties
Accessible surface: 751.983	Positive charged surface: 459.973	Negative charged surface: 292.01	Volume: 427.875
Hydrophobic surface: 615.871	Hydrophilic surface: 136.112

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.