MMsINC Database Search


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MMsINC code: MMs01344125

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₆S

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)c(cc1)C

InChI:

InChI=1/C21H19ClN2O6S/c1-14-4-7-16(22)11-19(14)24-20(25)13-30-21(26)15-5-8-18(9-6-15)31(27,28)23-12-17-3-2-10-29-17/h2-11,23H,12-13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9143 kcal/mol

Physical Properties
Molecular Weight: 462.91 g/mol	logS: -6.01525	SlogP: 3.78182	Reactive groups: 0

Topological Properties
Globularity: 0.0369488	Sterimol/B1: 3.66666	Sterimol/B2: 4.29455	Sterimol/B3: 5.17825
Sterimol/B4: 7.37809	Sterimol/L: 21.3939

Surface and Volume Properties
Accessible surface: 742.539	Positive charged surface: 354.334	Negative charged surface: 388.205	Volume: 396.75
Hydrophobic surface: 567.869	Hydrophilic surface: 174.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.