MMsINC Database Search


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MMsINC code: MMs02587878

Type: Neutral
Formula: C₂₂H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1c2nc3c(nc2N(C1)CCCCCC)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C22H26N4O2S/c1-3-4-5-8-15-25-16-26(29(27,28)18-13-11-17(2)12-14-18)22-21(25)23-19-9-6-7-10-20(19)24-22/h6-7,9-14H,3-5,8,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.259 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -5.37433	SlogP: 4.49132	Reactive groups: 0

Topological Properties
Globularity: 0.156724	Sterimol/B1: 3.43979	Sterimol/B2: 3.73771	Sterimol/B3: 6.31464
Sterimol/B4: 9.46443	Sterimol/L: 17.2188

Surface and Volume Properties
Accessible surface: 702.012	Positive charged surface: 448.403	Negative charged surface: 253.609	Volume: 394.75
Hydrophobic surface: 574.592	Hydrophilic surface: 127.42

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

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Ions/Tautomers related molecules: no related molecules available.