MMsINC Database Search


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MMsINC code: MMs01502591

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)\C=C\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1

InChI:

InChI=1/C19H19ClN2O4S/c20-16-4-6-17(7-5-16)21-19(23)10-3-15-1-8-18(9-2-15)27(24,25)22-11-13-26-14-12-22/h1-10H,11-14H2,(H,21,23)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3868 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -4.80002	SlogP: 3.0128	Reactive groups: 0

Topological Properties
Globularity: 0.030738	Sterimol/B1: 2.38273	Sterimol/B2: 3.80376	Sterimol/B3: 4.14684
Sterimol/B4: 6.57299	Sterimol/L: 21.5202

Surface and Volume Properties
Accessible surface: 655.405	Positive charged surface: 355.433	Negative charged surface: 299.971	Volume: 355.375
Hydrophobic surface: 544.724	Hydrophilic surface: 110.681

Pharmacophoric Properties
Hydrogen bond donors: 1	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.