MMsINC Database Search


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MMsINC code: MMs02717039

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)N1CCCCCC1

InChI:

InChI=1/C22H27ClN2O3S/c1-18-6-12-21(13-7-18)29(27,28)25(16-19-8-10-20(23)11-9-19)17-22(26)24-14-4-2-3-5-15-24/h6-13H,2-5,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2785 kcal/mol

Physical Properties
Molecular Weight: 434.988 g/mol	logS: -5.29705	SlogP: 4.50832	Reactive groups: 0

Topological Properties
Globularity: 0.103915	Sterimol/B1: 2.22749	Sterimol/B2: 3.41597	Sterimol/B3: 4.78161
Sterimol/B4: 10.8487	Sterimol/L: 16.2725

Surface and Volume Properties
Accessible surface: 664.156	Positive charged surface: 380.705	Negative charged surface: 283.45	Volume: 405.875
Hydrophobic surface: 601.358	Hydrophilic surface: 62.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.