MMsINC Database Search


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MMsINC code: MMs01526027

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C21H25ClN2O6S/c1-4-24(5-2)31(27,28)19-12-15(10-11-17(19)22)21(26)30-14-20(25)23-13-16-8-6-7-9-18(16)29-3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4346 kcal/mol

Physical Properties
Molecular Weight: 468.958 g/mol	logS: -5.05973	SlogP: 3.1187	Reactive groups: 0

Topological Properties
Globularity: 0.050018	Sterimol/B1: 2.59087	Sterimol/B2: 4.13861	Sterimol/B3: 5.86266
Sterimol/B4: 6.13918	Sterimol/L: 21.4702

Surface and Volume Properties
Accessible surface: 744.756	Positive charged surface: 460.419	Negative charged surface: 284.338	Volume: 416.875
Hydrophobic surface: 559.717	Hydrophilic surface: 185.039

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.