MMsINC Database Search


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MMsINC code: MMs01031350

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCC(N2CCc3c2cccc3)c2ccccc2)cc1

InChI:

InChI=1/C22H21ClN2O2S/c23-19-10-12-20(13-11-19)28(26,27)24-16-22(17-6-2-1-3-7-17)25-15-14-18-8-4-5-9-21(18)25/h1-13,22,24H,14-16H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.008 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -5.63067	SlogP: 4.51777	Reactive groups: 0

Topological Properties
Globularity: 0.209793	Sterimol/B1: 2.85525	Sterimol/B2: 2.94333	Sterimol/B3: 6.02492
Sterimol/B4: 7.77192	Sterimol/L: 15.6641

Surface and Volume Properties
Accessible surface: 622.81	Positive charged surface: 322.273	Negative charged surface: 300.536	Volume: 374
Hydrophobic surface: 541.704	Hydrophilic surface: 81.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.