MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03334834

Type: Ionized
Formula: C₁₇H₁₀BrO₄S-

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)/p-1/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3506 kcal/mol

Physical Properties
Molecular Weight: 390.233 g/mol	logS: -6.00065	SlogP: 2.9073	Reactive groups: 1

Topological Properties
Globularity: 0.0795499	Sterimol/B1: 3.54202	Sterimol/B2: 3.88075	Sterimol/B3: 5.19254
Sterimol/B4: 7.58578	Sterimol/L: 14.148

Surface and Volume Properties
Accessible surface: 576.578	Positive charged surface: 232.142	Negative charged surface: 344.436	Volume: 306.125
Hydrophobic surface: 404.605	Hydrophilic surface: 171.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03334833
PUBCHEM-ZINC05648186