MMsINC Database Search


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MMsINC code: MMs01089647

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N(C2CC(Nc3c2cccc3)C)c2ccccc2)cc1

InChI:

InChI=1/C22H21ClN2O2S/c1-16-15-22(20-9-5-6-10-21(20)24-16)25(18-7-3-2-4-8-18)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,22,24H,15H2,1H3/t16-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8512 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -6.09877	SlogP: 5.5762	Reactive groups: 0

Topological Properties
Globularity: 0.305574	Sterimol/B1: 2.23085	Sterimol/B2: 2.33297	Sterimol/B3: 7.16989
Sterimol/B4: 8.97275	Sterimol/L: 15.8702

Surface and Volume Properties
Accessible surface: 617.947	Positive charged surface: 309.54	Negative charged surface: 308.407	Volume: 377.5
Hydrophobic surface: 531.025	Hydrophilic surface: 86.922

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.