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MMsINC code: MMs00157887

Type: Neutral
Formula: C₂₀H₁₄BrN₃O₄S

SMILES:

Brc1ccc(NC(=O)\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C#N)cc1

InChI:

InChI=1/C20H14BrN3O4S/c21-15-3-5-16(6-4-15)24-20(25)14(12-22)11-17-7-10-19(28-17)13-1-8-18(9-2-13)29(23,26)27/h1-11H,(H,24,25)(H2,23,26,27)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4465 kcal/mol

Physical Properties
Molecular Weight: 472.319 g/mol	logS: -7.7114	SlogP: 3.90218	Reactive groups: 0

Topological Properties
Globularity: 0.0136277	Sterimol/B1: 2.55412	Sterimol/B2: 3.44746	Sterimol/B3: 4.17167
Sterimol/B4: 6.41332	Sterimol/L: 22.1905

Surface and Volume Properties
Accessible surface: 679.576	Positive charged surface: 288.926	Negative charged surface: 390.65	Volume: 373.75
Hydrophobic surface: 460.435	Hydrophilic surface: 219.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00157888
ASINEX-ZINC00778209