MMsINC Database Search


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MMsINC code: MMs01507069

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₅S

SMILES:

Clc1cccc(Cl)c1CC(=O)N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1

InChI:

InChI=1/C20H20Cl2N2O5S/c21-16-2-1-3-17(22)15(16)13-20(25)23-6-8-24(9-7-23)30(26,27)14-4-5-18-19(12-14)29-11-10-28-18/h1-5,12H,6-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8791 kcal/mol

Physical Properties
Molecular Weight: 471.361 g/mol	logS: -5.06141	SlogP: 2.84017	Reactive groups: 0

Topological Properties
Globularity: 0.0692711	Sterimol/B1: 3.14196	Sterimol/B2: 4.02714	Sterimol/B3: 4.41581
Sterimol/B4: 7.16507	Sterimol/L: 19.3758

Surface and Volume Properties
Accessible surface: 679.661	Positive charged surface: 381.105	Negative charged surface: 298.556	Volume: 390.5
Hydrophobic surface: 585.619	Hydrophilic surface: 94.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.