MMsINC Database Search


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MMsINC code: MMs01527776

Type: Neutral
Formula: C₁₄H₁₁BrClNO₄S

SMILES:

Brc1ccc(cc1NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1)C

InChI:

InChI=1/C14H11BrClNO4S/c1-8-2-4-11(15)13(6-8)17-22(20,21)9-3-5-12(16)10(7-9)14(18)19/h2-7,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4099 kcal/mol

Physical Properties
Molecular Weight: 404.668 g/mol	logS: -5.31472	SlogP: 3.90992	Reactive groups: 0

Topological Properties
Globularity: 0.257905	Sterimol/B1: 3.65608	Sterimol/B2: 3.73865	Sterimol/B3: 5.14
Sterimol/B4: 7.31955	Sterimol/L: 12.0123

Surface and Volume Properties
Accessible surface: 520.091	Positive charged surface: 199.514	Negative charged surface: 320.577	Volume: 296.25
Hydrophobic surface: 371.964	Hydrophilic surface: 148.127

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01527777
ENAMINE-ZINC03886255