MMsINC Database Search


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MMsINC code: MMs01630702

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)c2cccc(C)c2C)cc1S(=O)(=O)N1CCOCC1

InChI:

InChI=1/C19H21ClN2O4S/c1-13-4-3-5-16(14(13)2)19(23)21-15-6-7-17(20)18(12-15)27(24,25)22-8-10-26-11-9-22/h3-7,12H,8-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.926 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -5.24204	SlogP: 3.23004	Reactive groups: 0

Topological Properties
Globularity: 0.076289	Sterimol/B1: 2.69749	Sterimol/B2: 4.16255	Sterimol/B3: 5.01129
Sterimol/B4: 5.5674	Sterimol/L: 18.2952

Surface and Volume Properties
Accessible surface: 626.291	Positive charged surface: 377.009	Negative charged surface: 249.282	Volume: 356.25
Hydrophobic surface: 535.929	Hydrophilic surface: 90.362

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.