MMsINC Database Search


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MMsINC code: MMs00250662

Type: Neutral
Formula: C₂₂H₂₂N₆O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H22N6O2S/c1-17-7-9-19(10-8-17)31(29,30)27-13-11-26(12-14-27)21-20-15-25-28(22(20)24-16-23-21)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.245 kcal/mol

Physical Properties
Molecular Weight: 434.524 g/mol	logS: -5.62216	SlogP: 2.63482	Reactive groups: 0

Topological Properties
Globularity: 0.0325769	Sterimol/B1: 2.40153	Sterimol/B2: 2.86234	Sterimol/B3: 5.98208
Sterimol/B4: 6.67692	Sterimol/L: 22.1581

Surface and Volume Properties
Accessible surface: 694.503	Positive charged surface: 432.876	Negative charged surface: 257.648	Volume: 395
Hydrophobic surface: 565.355	Hydrophilic surface: 129.148

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

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Ions/Tautomers related molecules: no related molecules available.