MMsINC Database Search


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MMsINC code: MMs01422340

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H21ClN2O5S/c1-22(2)28(25,26)14-9-10-16(20)15(12-14)18(23)21-17(19(24)27-3)11-13-7-5-4-6-8-13/h4-10,12,17H,11H2,1-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7027 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.4164	SlogP: 2.10437	Reactive groups: 0

Topological Properties
Globularity: 0.208858	Sterimol/B1: 2.16236	Sterimol/B2: 5.49672	Sterimol/B3: 7.46325
Sterimol/B4: 8.7446	Sterimol/L: 14.7648

Surface and Volume Properties
Accessible surface: 667.066	Positive charged surface: 405.915	Negative charged surface: 261.152	Volume: 373.25
Hydrophobic surface: 564.416	Hydrophilic surface: 102.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.