MMsINC Database Search


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MMsINC code: MMs02723581

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccccc1OC

InChI:

InChI=1/C20H25ClN2O5S/c1-14(2)11-23-29(25,26)16-8-9-19(17(21)10-16)28-13-20(24)22-12-15-6-4-5-7-18(15)27-3/h4-10,14,23H,11-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5337 kcal/mol

Physical Properties
Molecular Weight: 440.948 g/mol	logS: -4.72913	SlogP: 3.2445	Reactive groups: 0

Topological Properties
Globularity: 0.0509365	Sterimol/B1: 2.83935	Sterimol/B2: 3.14028	Sterimol/B3: 6.73114
Sterimol/B4: 6.8025	Sterimol/L: 20.4448

Surface and Volume Properties
Accessible surface: 742.265	Positive charged surface: 444.128	Negative charged surface: 298.137	Volume: 397.625
Hydrophobic surface: 564.009	Hydrophilic surface: 178.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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.