MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00158020

Type: Ionized
Formula: C₂₀H₁₃BrN₃O₄S-

SMILES:

Brc1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1
)\C#N

InChI:

InChI=1/C20H14BrN3O4S/c21-15-3-1-13(2-4-15)19-10-7-17(28-19)11-14(12-22)20(25)24-16-5-8-18(9-6-16)29(23,26)27/h1-11H,(H3,23,24,25,26,27)/p-1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1003 kcal/mol

Physical Properties
Molecular Weight: 471.311 g/mol	logS: -7.73579	SlogP: 4.22638	Reactive groups: 0

Topological Properties
Globularity: 0.142081	Sterimol/B1: 3.18073	Sterimol/B2: 4.80219	Sterimol/B3: 5.98768
Sterimol/B4: 9.48699	Sterimol/L: 14.4192

Surface and Volume Properties
Accessible surface: 645.268	Positive charged surface: 235.461	Negative charged surface: 409.807	Volume: 376.5
Hydrophobic surface: 430.12	Hydrophilic surface: 215.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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: 0

search links for this molecule:

Parent related molecule:

MMs00158019
ASINEX-ZINC00778291