MMsINC Database Search


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MMsINC code: MMs01378447

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₅S

SMILES:

Clc1cccc(Cl)c1S(=O)(=O)NCCC(=O)N1CCc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C20H22Cl2N2O5S/c1-28-17-10-13-7-9-24(12-14(13)11-18(17)29-2)19(25)6-8-23-30(26,27)20-15(21)4-3-5-16(20)22/h3-5,10-11,23H,6-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5263 kcal/mol

Physical Properties
Molecular Weight: 473.377 g/mol	logS: -4.69247	SlogP: 3.53027	Reactive groups: 0

Topological Properties
Globularity: 0.0448722	Sterimol/B1: 3.2599	Sterimol/B2: 3.4956	Sterimol/B3: 4.86638
Sterimol/B4: 7.28007	Sterimol/L: 19.9005

Surface and Volume Properties
Accessible surface: 705.209	Positive charged surface: 434.501	Negative charged surface: 270.707	Volume: 396.875
Hydrophobic surface: 590.503	Hydrophilic surface: 114.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.