MMsINC Database Search


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MMsINC code: MMs01522477

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H23ClN2O5S/c1-2-27-17-5-7-18(8-6-17)28-15-20(24)22-11-13-23(14-12-22)29(25,26)19-9-3-16(21)4-10-19/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5294 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -4.47046	SlogP: 2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0442845	Sterimol/B1: 3.32061	Sterimol/B2: 4.18393	Sterimol/B3: 4.71424
Sterimol/B4: 7.3319	Sterimol/L: 20.9632

Surface and Volume Properties
Accessible surface: 712.093	Positive charged surface: 406.835	Negative charged surface: 305.258	Volume: 386.625
Hydrophobic surface: 584.267	Hydrophilic surface: 127.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.