MMsINC Database Search


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MMsINC code: MMs02178586

Type: Neutral
Formula: C₂₃H₁₁BrO₄S

SMILES:

Brc1ccc(cc1)C(Oc1c2c3c(ccc2sc1)C(=O)c1c(cccc1)C3=O)=O

InChI:

InChI=1/C23H11BrO4S/c24-13-7-5-12(6-8-13)23(27)28-17-11-29-18-10-9-16-19(20(17)18)22(26)15-4-2-1-3-14(15)21(16)25/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.997 kcal/mol

Physical Properties
Molecular Weight: 463.307 g/mol	logS: -8.58988	SlogP: 5.6584	Reactive groups: 0

Topological Properties
Globularity: 0.00115235	Sterimol/B1: 2.19167	Sterimol/B2: 2.37538	Sterimol/B3: 2.4898
Sterimol/B4: 10.7423	Sterimol/L: 15.5718

Surface and Volume Properties
Accessible surface: 605.693	Positive charged surface: 236.166	Negative charged surface: 364.284	Volume: 364.875
Hydrophobic surface: 532.859	Hydrophilic surface: 72.834

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.