MMsINC Database Search


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MMsINC code: MMs02757188

Type: Neutral
Formula: C₂₀H₂₁Cl₃N₂O₃S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C20H21Cl3N2O3S/c21-15-7-9-18(10-8-15)29(27,28)25(12-14-5-6-16(22)11-19(14)23)13-20(26)24-17-3-1-2-4-17/h5-11,17H,1-4,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1285 kcal/mol

Physical Properties
Molecular Weight: 475.824 g/mol	logS: -6.3977	SlogP: 5.1629	Reactive groups: 0

Topological Properties
Globularity: 0.118816	Sterimol/B1: 3.10841	Sterimol/B2: 4.5209	Sterimol/B3: 4.74298
Sterimol/B4: 9.49395	Sterimol/L: 15.2269

Surface and Volume Properties
Accessible surface: 676.664	Positive charged surface: 324.693	Negative charged surface: 351.971	Volume: 401.375
Hydrophobic surface: 609.54	Hydrophilic surface: 67.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.