MMsINC Database Search


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MMsINC code: MMs01630704

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)c2ccc(cc2)CC)cc1S(=O)(=O)N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.31 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -5.28334	SlogP: 3.17557	Reactive groups: 0

Topological Properties
Globularity: 0.0294638	Sterimol/B1: 3.14027	Sterimol/B2: 3.92558	Sterimol/B3: 4.10517
Sterimol/B4: 6.77425	Sterimol/L: 19.5799

Surface and Volume Properties
Accessible surface: 634.559	Positive charged surface: 379.859	Negative charged surface: 254.699	Volume: 356.625
Hydrophobic surface: 512.335	Hydrophilic surface: 122.224

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.