MMsINC Database Search


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MMsINC code: MMs01957307

Type: Neutral
Formula: C₂₂H₂₅N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1cc(C)c(cc1)C)\Nc1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H25N5O2S/c1-14-6-10-20(11-7-14)30(28,29)27-22(25-19-9-8-15(2)16(3)12-19)26-21-23-17(4)13-18(5)24-21/h6-13H,1-5H3,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9979 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -6.94691	SlogP: 4.2876	Reactive groups: 0

Topological Properties
Globularity: 0.045759	Sterimol/B1: 2.93633	Sterimol/B2: 3.60201	Sterimol/B3: 3.63742
Sterimol/B4: 9.80682	Sterimol/L: 18.2638

Surface and Volume Properties
Accessible surface: 704.269	Positive charged surface: 421.815	Negative charged surface: 282.454	Volume: 399.625
Hydrophobic surface: 609.18	Hydrophilic surface: 95.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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.