MMsINC Database Search


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MMsINC code: MMs01494867

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃O₅S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(OCC(=O)Nc1ncc(Cl)cc1)=O

InChI:

InChI=1/C16H15Cl2N3O5S/c1-21(2)27(24,25)11-4-5-13(18)12(7-11)16(23)26-9-15(22)20-14-6-3-10(17)8-19-14/h3-8H,9H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4215 kcal/mol

Physical Properties
Molecular Weight: 432.284 g/mol	logS: -4.1983	SlogP: 2.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0298285	Sterimol/B1: 2.40722	Sterimol/B2: 2.53702	Sterimol/B3: 4.61535
Sterimol/B4: 9.47283	Sterimol/L: 17.4589

Surface and Volume Properties
Accessible surface: 654.196	Positive charged surface: 356.669	Negative charged surface: 297.527	Volume: 346.125
Hydrophobic surface: 508.929	Hydrophilic surface: 145.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.