MMsINC Database Search


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

MMsINC code: MMs02837859

Type: Neutral
Formula: C₂₀H₁₃ClFN₅O₄S

SMILES:

ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccccc1F

InChI:

InChI=1/C20H13ClFN5O4S/c21-16-17(19(29)27(18(16)28)15-5-2-1-4-14(15)22)25-12-6-8-13(9-7-12)32(30,31)26-20-23-10-3-11-24-20/h1-11,25H,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3671 kcal/mol

Physical Properties
Molecular Weight: 473.872 g/mol	logS: -6.47155	SlogP: 2.9611	Reactive groups: 1

Topological Properties
Globularity: 0.112804	Sterimol/B1: 2.94459	Sterimol/B2: 3.65037	Sterimol/B3: 6.98829
Sterimol/B4: 7.9919	Sterimol/L: 17.0723

Surface and Volume Properties
Accessible surface: 679.764	Positive charged surface: 319.422	Negative charged surface: 360.342	Volume: 377.5
Hydrophobic surface: 484.597	Hydrophilic surface: 195.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.