MMsINC Database Search


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MMsINC code: MMs01029216

Type: Neutral
Formula: C₁₂H₁₁BrClN₃O₂S

SMILES:

Brc1cc(S(=O)(=O)Nc2ccc(cc2Cl)C)c(nc1)N

InChI:

InChI=1/C12H11BrClN3O2S/c1-7-2-3-10(9(14)4-7)17-20(18,19)11-5-8(13)6-16-12(11)15/h2-6,17H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5182 kcal/mol

Physical Properties
Molecular Weight: 376.662 g/mol	logS: -4.11932	SlogP: 3.18892	Reactive groups: 0

Topological Properties
Globularity: 0.12554	Sterimol/B1: 3.06475	Sterimol/B2: 4.57338	Sterimol/B3: 4.6873
Sterimol/B4: 6.88339	Sterimol/L: 12.238

Surface and Volume Properties
Accessible surface: 507.388	Positive charged surface: 204.209	Negative charged surface: 303.18	Volume: 274.25
Hydrophobic surface: 368.609	Hydrophilic surface: 138.779

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.