MMsINC Database Search


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MMsINC code: MMs01149252

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂S

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(S(=O)(=O)c1ccccc1)C(CC)C

InChI:

InChI=1/C22H25ClN2O2S/c1-3-18(2)25(28(26,27)22-12-5-4-6-13-22)17-21-11-8-14-24(21)16-19-9-7-10-20(23)15-19/h4-15,18H,3,16-17H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7796 kcal/mol

Physical Properties
Molecular Weight: 416.973 g/mol	logS: -4.91487	SlogP: 5.712	Reactive groups: 0

Topological Properties
Globularity: 0.228602	Sterimol/B1: 2.38067	Sterimol/B2: 4.21588	Sterimol/B3: 7.24038
Sterimol/B4: 7.77174	Sterimol/L: 15.8462

Surface and Volume Properties
Accessible surface: 606.767	Positive charged surface: 319.616	Negative charged surface: 287.151	Volume: 395.25
Hydrophobic surface: 515.634	Hydrophilic surface: 91.133

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.