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MMsINC code: MMs01315606

Type: Neutral
Formula: C₁₃H₁₁BrClN₃O₄S₂

SMILES:

Brc1ccc(cc1)C1Nc2cc(Cl)c(S(=O)(=O)N)cc2S(=O)(=O)N1

InChI:

InChI=1/C13H11BrClN3O4S2/c14-8-3-1-7(2-4-8)13-17-10-5-9(15)11(23(16,19)20)6-12(10)24(21,22)18-13/h1-6,13,17-18H,(H2,16,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.14823 kcal/mol

Physical Properties
Molecular Weight: 452.737 g/mol	logS: -4.86808	SlogP: 2.248	Reactive groups: 0

Topological Properties
Globularity: 0.232099	Sterimol/B1: 3.20854	Sterimol/B2: 5.13556	Sterimol/B3: 5.2028
Sterimol/B4: 5.79868	Sterimol/L: 13.3813

Surface and Volume Properties
Accessible surface: 554.967	Positive charged surface: 213.885	Negative charged surface: 341.082	Volume: 308.75
Hydrophobic surface: 329.996	Hydrophilic surface: 224.971

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01315607
ENAMINE-ZINC03225144