MMsINC Database Search


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MMsINC code: MMs02932002

Type: Neutral
Formula: C₁₄H₁₁BrO₅S

SMILES:

Brc1ccc(S(Oc2ccc(cc2)C(OC)=O)(=O)=O)cc1

InChI:

InChI=1/C14H11BrO5S/c1-19-14(16)10-2-6-12(7-3-10)20-21(17,18)13-8-4-11(15)5-9-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7276 kcal/mol

Physical Properties
Molecular Weight: 371.207 g/mol	logS: -4.95433	SlogP: 3.0034	Reactive groups: 0

Topological Properties
Globularity: 0.0560249	Sterimol/B1: 3.01164	Sterimol/B2: 3.41984	Sterimol/B3: 4.53033
Sterimol/B4: 6.70941	Sterimol/L: 14.2519

Surface and Volume Properties
Accessible surface: 523.627	Positive charged surface: 240.534	Negative charged surface: 283.093	Volume: 277.375
Hydrophobic surface: 411.694	Hydrophilic surface: 111.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.