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MMsINC code: MMs01358820

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N(Cc2occc2)CC(=O)NCc2ccccc2OC)ccc1Cl

InChI:

InChI=1/C21H20Cl2N2O5S/c1-29-20-7-3-2-5-15(20)12-24-21(26)14-25(13-16-6-4-10-30-16)31(27,28)17-8-9-18(22)19(23)11-17/h2-11H,12-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5167 kcal/mol

Physical Properties
Molecular Weight: 483.372 g/mol	logS: -6.27734	SlogP: 4.6351	Reactive groups: 0

Topological Properties
Globularity: 0.0883314	Sterimol/B1: 2.14882	Sterimol/B2: 4.63252	Sterimol/B3: 5.93391
Sterimol/B4: 10.7085	Sterimol/L: 15.8447

Surface and Volume Properties
Accessible surface: 711.994	Positive charged surface: 355.869	Negative charged surface: 356.125	Volume: 410.625
Hydrophobic surface: 618.047	Hydrophilic surface: 93.947

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: 0

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Ions/Tautomers related molecules: no related molecules available.