MMsINC Database Search


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MMsINC code: MMs00169637

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H25ClN2O4S/c1-28-19-6-2-16(3-7-19)10-13-23-21(25)17-11-14-24(15-12-17)29(26,27)20-8-4-18(22)5-9-20/h2-9,17H,10-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9826 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -4.39391	SlogP: 3.10817	Reactive groups: 0

Topological Properties
Globularity: 0.0315584	Sterimol/B1: 3.57556	Sterimol/B2: 3.9893	Sterimol/B3: 4.38267
Sterimol/B4: 4.62084	Sterimol/L: 24.4109

Surface and Volume Properties
Accessible surface: 721.759	Positive charged surface: 428.562	Negative charged surface: 293.196	Volume: 398.125
Hydrophobic surface: 618.517	Hydrophilic surface: 103.242

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.