MMsINC Database Search


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MMsINC code: MMs00225971

Type: Neutral
Formula: C₂₃H₂₉ClN₂O₄S₂

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCC1

InChI:

InChI=1/C23H29ClN2O4S2/c24-20-10-8-19(9-11-20)18-26(21-6-2-3-7-21)32(29,30)23-14-12-22(13-15-23)31(27,28)25-16-4-1-5-17-25/h8-15,21H,1-7,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1036 kcal/mol

Physical Properties
Molecular Weight: 497.08 g/mol	logS: -5.42426	SlogP: 4.9145	Reactive groups: 0

Topological Properties
Globularity: 0.050832	Sterimol/B1: 3.58203	Sterimol/B2: 4.90316	Sterimol/B3: 4.96124
Sterimol/B4: 5.52925	Sterimol/L: 20.8122

Surface and Volume Properties
Accessible surface: 713.235	Positive charged surface: 396.442	Negative charged surface: 316.793	Volume: 435.25
Hydrophobic surface: 611.715	Hydrophilic surface: 101.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.