MMsINC Database Search


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MMsINC code: MMs00235732

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₂S

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)CC1

InChI:

InChI=1/C22H26ClN3O2S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)26-12-10-15(11-13-26)21-24-19-9-6-17(23)14-20(19)25-21/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4173 kcal/mol

Physical Properties
Molecular Weight: 431.988 g/mol	logS: -6.56014	SlogP: 5.0821	Reactive groups: 0

Topological Properties
Globularity: 0.108391	Sterimol/B1: 3.05792	Sterimol/B2: 4.29008	Sterimol/B3: 4.37148
Sterimol/B4: 7.7361	Sterimol/L: 17.5049

Surface and Volume Properties
Accessible surface: 677.304	Positive charged surface: 379.11	Negative charged surface: 298.193	Volume: 397.75
Hydrophobic surface: 532.194	Hydrophilic surface: 145.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.