MMsINC Database Search


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MMsINC code: MMs01330510

Type: Neutral
Formula: C₁₈H₁₀Br₂O₄S

SMILES:

Brc1ccc(Br)cc1S(Oc1cc2c3c(oc2cc1)cccc3)(=O)=O

InChI:

InChI=1/C18H10Br2O4S/c19-11-5-7-15(20)18(9-11)25(21,22)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)23-17/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2575 kcal/mol

Physical Properties
Molecular Weight: 482.148 g/mol	logS: -8.955	SlogP: 5.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0499656	Sterimol/B1: 3.41472	Sterimol/B2: 3.94244	Sterimol/B3: 4.18255
Sterimol/B4: 4.80178	Sterimol/L: 17.7154

Surface and Volume Properties
Accessible surface: 568.876	Positive charged surface: 203.051	Negative charged surface: 358.442	Volume: 331.125
Hydrophobic surface: 491.935	Hydrophilic surface: 76.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.