MMsINC Database Search


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MMsINC code: MMs03334833

Type: Neutral
Formula: C₁₇H₁₁BrO₄S

SMILES:

Brc1cc(\C=C/2\Sc3c(cccc3)C\2=O)c(OCC(O)=O)cc1

InChI:

InChI=1/C17H11BrO4S/c18-11-5-6-13(22-9-16(19)20)10(7-11)8-15-17(21)12-3-1-2-4-14(12)23-15/h1-8H,9H2,(H,19,20)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.071 kcal/mol

Physical Properties
Molecular Weight: 391.241 g/mol	logS: -5.7402	SlogP: 4.242	Reactive groups: 1

Topological Properties
Globularity: 0.015131	Sterimol/B1: 2.6961	Sterimol/B2: 2.70516	Sterimol/B3: 3.70784
Sterimol/B4: 8.1327	Sterimol/L: 16.3179

Surface and Volume Properties
Accessible surface: 569.482	Positive charged surface: 254.021	Negative charged surface: 315.461	Volume: 304.125
Hydrophobic surface: 401.789	Hydrophilic surface: 167.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03334834
PUBCHEM-ZINC05648186