MMsINC Database Search


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MMsINC code: MMs02372329

Type: Neutral
Formula: C₂₁H₂₆Br₂N₂O₄S

SMILES:

Brc1cc(NC(=O)c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)c(S(=O)(=O)N)cc
1Br

InChI:

InChI=1/C21H26Br2N2O4S/c1-20(2,3)12-7-11(8-13(18(12)26)21(4,5)6)19(27)25-16-9-14(22)15(23)10-17(16)30(24,28)29/h7-10,26H,1-6H3,(H,25,27)(H2,24,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.862 kcal/mol

Physical Properties
Molecular Weight: 562.323 g/mol	logS: -8.81257	SlogP: 5.4119	Reactive groups: 0

Topological Properties
Globularity: 0.0744033	Sterimol/B1: 2.79897	Sterimol/B2: 3.54773	Sterimol/B3: 4.09657
Sterimol/B4: 9.45634	Sterimol/L: 17.0246

Surface and Volume Properties
Accessible surface: 702.524	Positive charged surface: 326.33	Negative charged surface: 376.194	Volume: 431.875
Hydrophobic surface: 464.06	Hydrophilic surface: 238.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02372330
NCID-ZINC01857007