MMsINC Database Search


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MMsINC code: MMs01629171

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1

InChI:

InChI=1/C19H19ClN2O4S/c20-18-7-2-1-4-15(18)8-9-19(23)21-16-5-3-6-17(14-16)27(24,25)22-10-12-26-13-11-22/h1-9,14H,10-13H2,(H,21,23)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1464 kcal/mol

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

Topological Properties
Globularity: 0.0185729	Sterimol/B1: 2.84722	Sterimol/B2: 2.86868	Sterimol/B3: 4.23218
Sterimol/B4: 7.64923	Sterimol/L: 20.0153

Surface and Volume Properties
Accessible surface: 646.905	Positive charged surface: 355.04	Negative charged surface: 291.865	Volume: 356
Hydrophobic surface: 534.927	Hydrophilic surface: 111.978

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.