MMsINC Database Search


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MMsINC code: MMs01029182

Type: Neutral
Formula: C₁₃H₁₃BrClN₃O₂S

SMILES:

Brc1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)c(nc1)N

InChI:

InChI=1/C13H13BrClN3O2S/c14-10-7-12(13(16)17-8-10)21(19,20)18-6-5-9-1-3-11(15)4-2-9/h1-4,7-8,18H,5-6H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1953 kcal/mol

Physical Properties
Molecular Weight: 390.689 g/mol	logS: -3.65091	SlogP: 2.60067	Reactive groups: 0

Topological Properties
Globularity: 0.157291	Sterimol/B1: 3.3898	Sterimol/B2: 3.9726	Sterimol/B3: 4.66845
Sterimol/B4: 6.37824	Sterimol/L: 14.356

Surface and Volume Properties
Accessible surface: 564.768	Positive charged surface: 239.906	Negative charged surface: 324.862	Volume: 293.875
Hydrophobic surface: 423.014	Hydrophilic surface: 141.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.