MMsINC Database Search


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MMsINC code: MMs02912109

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2c1cccc2

InChI:

InChI=1/C22H23ClN2O3S/c23-18-10-8-17(9-11-18)14-25-15-21(19-6-2-3-7-20(19)25)29(27,28)16-22(26)24-12-4-1-5-13-24/h2-3,6-11,15H,1,4-5,12-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9668 kcal/mol

Physical Properties
Molecular Weight: 430.956 g/mol	logS: -5.0324	SlogP: 4.3956	Reactive groups: 0

Topological Properties
Globularity: 0.130276	Sterimol/B1: 2.16505	Sterimol/B2: 2.34935	Sterimol/B3: 6.66105
Sterimol/B4: 10.3445	Sterimol/L: 15.9328

Surface and Volume Properties
Accessible surface: 684.65	Positive charged surface: 373.73	Negative charged surface: 306.205	Volume: 390.875
Hydrophobic surface: 580.437	Hydrophilic surface: 104.213

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.