MMsINC Database Search


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MMsINC code: MMs02108750

Type: Neutral
Formula: C₂₂H₂₂ClN₅O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ncnc3n(nc(c23)-c2ccc(cc2)C)C(C)(C)C)cc1

InChI:

InChI=1/C22H22ClN5O2S/c1-14-5-7-15(8-6-14)19-18-20(24-13-25-21(18)28(26-19)22(2,3)4)27-31(29,30)17-11-9-16(23)10-12-17/h5-13H,1-4H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0601 kcal/mol

Physical Properties
Molecular Weight: 455.97 g/mol	logS: -7.78709	SlogP: 5.32242	Reactive groups: 0

Topological Properties
Globularity: 0.150904	Sterimol/B1: 2.45646	Sterimol/B2: 4.81517	Sterimol/B3: 5.04945
Sterimol/B4: 12.1844	Sterimol/L: 13.7654

Surface and Volume Properties
Accessible surface: 681.468	Positive charged surface: 365.733	Negative charged surface: 310.047	Volume: 406.875
Hydrophobic surface: 523.013	Hydrophilic surface: 158.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.