MMsINC Database Search


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MMsINC code: MMs01422243

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C19H21ClN2O6S/c1-12-5-8-17(27-4)16(9-12)21-18(23)11-28-19(24)14-10-13(6-7-15(14)20)29(25,26)22(2)3/h5-10H,11H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9132 kcal/mol

Physical Properties
Molecular Weight: 440.904 g/mol	logS: -4.93519	SlogP: 2.70282	Reactive groups: 0

Topological Properties
Globularity: 0.058825	Sterimol/B1: 2.18079	Sterimol/B2: 2.29059	Sterimol/B3: 5.55206
Sterimol/B4: 9.96516	Sterimol/L: 17.6543

Surface and Volume Properties
Accessible surface: 708.644	Positive charged surface: 453.065	Negative charged surface: 255.578	Volume: 379.75
Hydrophobic surface: 575.776	Hydrophilic surface: 132.868

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.