MMsINC Database Search


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MMsINC code: MMs01484360

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₆S

SMILES:

Brc1cc(C(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)=O)c(O)cc1

InChI:

InChI=1/C20H21BrN2O6S/c21-14-4-9-18(24)17(12-14)20(26)29-13-19(25)22-15-5-7-16(8-6-15)30(27,28)23-10-2-1-3-11-23/h4-9,12,24H,1-3,10-11,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8275 kcal/mol

Physical Properties
Molecular Weight: 497.366 g/mol	logS: -5.15919	SlogP: 3.1248	Reactive groups: 0

Topological Properties
Globularity: 0.0307408	Sterimol/B1: 3.96806	Sterimol/B2: 4.10123	Sterimol/B3: 4.72327
Sterimol/B4: 5.93145	Sterimol/L: 21.7779

Surface and Volume Properties
Accessible surface: 723.128	Positive charged surface: 398.803	Negative charged surface: 324.325	Volume: 397.625
Hydrophobic surface: 549.947	Hydrophilic surface: 173.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.