MMsINC Database Search


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MMsINC code: MMs01077894

Type: Neutral
Formula: C₂₂H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N\N=C\c1cc(n(c1C)-c1ccc(N(C)C)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H26N4O2S/c1-16-6-12-22(13-7-16)29(27,28)24-23-15-19-14-17(2)26(18(19)3)21-10-8-20(9-11-21)25(4)5/h6-15,24H,1-5H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.162 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -4.70184	SlogP: 3.78096	Reactive groups: 0

Topological Properties
Globularity: 0.104276	Sterimol/B1: 2.2699	Sterimol/B2: 2.5285	Sterimol/B3: 6.31901
Sterimol/B4: 10.1071	Sterimol/L: 16.8637

Surface and Volume Properties
Accessible surface: 701.175	Positive charged surface: 453.973	Negative charged surface: 247.202	Volume: 398.375
Hydrophobic surface: 585.35	Hydrophilic surface: 115.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.