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MMsINC code: MMs01773358

Type: Neutral
Formula: C₁₇H₁₈BrNO₅S₂

SMILES:

Brc1cc(cc(OC)c1O)\C=C/1\SC(=S)N(CCCCCC(O)=O)C\1=O

InChI:

InChI=1/C17H18BrNO5S2/c1-24-12-8-10(7-11(18)15(12)22)9-13-16(23)19(17(25)26-13)6-4-2-3-5-14(20)21/h7-9,22H,2-6H2,1H3,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2425 kcal/mol

Physical Properties
Molecular Weight: 460.369 g/mol	logS: -5.49984	SlogP: 4.0095	Reactive groups: 0

Topological Properties
Globularity: 0.0382227	Sterimol/B1: 2.33946	Sterimol/B2: 4.22294	Sterimol/B3: 5.02171
Sterimol/B4: 7.37746	Sterimol/L: 19.0698

Surface and Volume Properties
Accessible surface: 668.954	Positive charged surface: 356.891	Negative charged surface: 312.063	Volume: 365
Hydrophobic surface: 391.485	Hydrophilic surface: 277.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01773359
IBS-ZINC01766397