MMsINC Database Search


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MMsINC code: MMs00861835

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCC(Nc2ccc(OCC)cc2)c2ccccc2)cc1

InChI:

InChI=1/C22H23ClN2O3S/c1-2-28-20-12-10-19(11-13-20)25-22(17-6-4-3-5-7-17)16-24-29(26,27)21-14-8-18(23)9-15-21/h3-15,22,24-25H,2,16H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1655 kcal/mol

Physical Properties
Molecular Weight: 430.956 g/mol	logS: -5.69344	SlogP: 4.9659	Reactive groups: 0

Topological Properties
Globularity: 0.0904447	Sterimol/B1: 3.48172	Sterimol/B2: 4.37278	Sterimol/B3: 4.74387
Sterimol/B4: 8.48176	Sterimol/L: 19.9786

Surface and Volume Properties
Accessible surface: 718.649	Positive charged surface: 370.542	Negative charged surface: 348.107	Volume: 396.5
Hydrophobic surface: 604.462	Hydrophilic surface: 114.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.