MMsINC Database Search


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MMsINC code: MMs01509873

Type: Neutral
Formula: C₂₂H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1nc(nc2c1cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N4O4S/c1-16-7-9-18(10-8-16)31(28,29)26-13-11-25(12-14-26)21(27)15-30-22-19-5-3-4-6-20(19)23-17(2)24-22/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.547 kcal/mol

Physical Properties
Molecular Weight: 440.524 g/mol	logS: -4.88559	SlogP: 2.15854	Reactive groups: 0

Topological Properties
Globularity: 0.080188	Sterimol/B1: 2.3324	Sterimol/B2: 4.16771	Sterimol/B3: 6.4614
Sterimol/B4: 7.05514	Sterimol/L: 20.8358

Surface and Volume Properties
Accessible surface: 726.734	Positive charged surface: 446.363	Negative charged surface: 274.35	Volume: 403.5
Hydrophobic surface: 596.377	Hydrophilic surface: 130.357

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.