MMsINC Database Search


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MMsINC code: MMs01424834

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₅S

SMILES:

Clc1cccc(Cl)c1S(=O)(=O)N1CCC(CC1)C(Oc1ccccc1OC)=O

InChI:

InChI=1/C19H19Cl2NO5S/c1-26-16-7-2-3-8-17(16)27-19(23)13-9-11-22(12-10-13)28(24,25)18-14(20)5-4-6-15(18)21/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0919 kcal/mol

Physical Properties
Molecular Weight: 444.335 g/mol	logS: -5.26676	SlogP: 4.0083	Reactive groups: 0

Topological Properties
Globularity: 0.108808	Sterimol/B1: 2.90524	Sterimol/B2: 3.89611	Sterimol/B3: 5.2778
Sterimol/B4: 7.23641	Sterimol/L: 14.8318

Surface and Volume Properties
Accessible surface: 640.144	Positive charged surface: 356.656	Negative charged surface: 283.489	Volume: 367.625
Hydrophobic surface: 564.105	Hydrophilic surface: 76.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.