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MMsINC code: MMs01110095

Type: Neutral
Formula: C₂₁H₂₅BrO₄S

SMILES:

Brc1sc(cc1)C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O)(C)C

InChI:

InChI=1/C21H25BrO4S/c1-20(2)7-11(23)17(12(24)8-20)19(15-5-6-16(22)27-15)18-13(25)9-21(3,4)10-14(18)26/h5-6,17,19,25H,7-10H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4543 kcal/mol

Physical Properties
Molecular Weight: 453.397 g/mol	logS: -5.73259	SlogP: 5.3698	Reactive groups: 1

Topological Properties
Globularity: 0.177119	Sterimol/B1: 3.25869	Sterimol/B2: 3.75459	Sterimol/B3: 4.17828
Sterimol/B4: 10.0905	Sterimol/L: 13.8143

Surface and Volume Properties
Accessible surface: 607.327	Positive charged surface: 306.954	Negative charged surface: 300.373	Volume: 383.75
Hydrophobic surface: 463.18	Hydrophilic surface: 144.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01110097
CHEMSTAR-ZINC04178019