MMsINC Database Search


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MMsINC code: MMs01350724

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O₅S

SMILES:

Clc1ccc(Cl)cc1NS(=O)(=O)c1cc(ccc1)C(=O)N\N=C\c1ccc(O)cc1O

InChI:

InChI=1/C20H15Cl2N3O5S/c21-14-5-7-17(22)18(9-14)25-31(29,30)16-3-1-2-12(8-16)20(28)24-23-11-13-4-6-15(26)10-19(13)27/h1-11,25-27H,(H,24,28)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.025 kcal/mol

Physical Properties
Molecular Weight: 480.328 g/mol	logS: -5.94467	SlogP: 3.9693	Reactive groups: 0

Topological Properties
Globularity: 0.0653871	Sterimol/B1: 2.66519	Sterimol/B2: 2.68817	Sterimol/B3: 6.52359
Sterimol/B4: 6.68456	Sterimol/L: 20.6765

Surface and Volume Properties
Accessible surface: 698.211	Positive charged surface: 312.867	Negative charged surface: 385.345	Volume: 387.625
Hydrophobic surface: 466.326	Hydrophilic surface: 231.885

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.