MMsINC Database Search


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MMsINC code: MMs00165137

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-14-4-8-17(9-5-14)21-19(23)15-3-2-12-22(13-15)26(24,25)18-10-6-16(20)7-11-18/h4-11,15H,2-3,12-13H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0146 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.81194	SlogP: 3.68782	Reactive groups: 0

Topological Properties
Globularity: 0.0949202	Sterimol/B1: 4.50465	Sterimol/B2: 4.63549	Sterimol/B3: 5.13448
Sterimol/B4: 5.84394	Sterimol/L: 17.1077

Surface and Volume Properties
Accessible surface: 628.103	Positive charged surface: 332.012	Negative charged surface: 296.091	Volume: 353.375
Hydrophobic surface: 538.01	Hydrophilic surface: 90.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.